FMO DATABASE

FMODB ID: 1N15Z

Calculation Name: 1B24-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B24

Chain ID: A

ChEMBL ID:

UniProt ID: P21505

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	172
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1889905.048058
FMO2-HF: Nuclear repulsion	1820644.503546
FMO2-HF: Total energy	-69260.544512
FMO2-MP2: Total energy	-69467.444744

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:7:VAL)

Summations of interaction energy for fragment #1(A:7:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-26.798	-21.216	9.02	-5.108	-9.49	0.008

Interaction energy analysis for fragmet #1(A:7:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.103 / q_NPA : 0.048

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	9	GLY	0	-0.013	-0.012	3.118	-5.870	-2.737	0.117	-1.660	-1.591	0.016
4	A	10	ILE	0	0.018	0.013	2.566	-4.869	-3.012	0.874	-0.893	-1.837	0.005
5	A	11	SER	0	0.061	0.033	3.262	-2.095	-1.261	0.017	-0.316	-0.535	0.002
6	A	12	ALA	0	0.030	0.022	5.557	-0.366	-0.366	0.000	0.000	0.000	0.000
7	A	13	TYR	0	-0.041	-0.044	7.453	-0.394	-0.394	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.005	-0.019	6.503	-0.318	-0.318	0.000	0.000	0.000	0.000
9	A	15	LEU	0	0.024	0.010	9.555	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.019	0.012	11.525	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.047	-0.031	11.561	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	18	ILE	0	-0.058	-0.022	12.209	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	19	ILE	0	-0.093	-0.042	15.462	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.051	-0.041	17.050	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.895	-0.934	18.375	0.137	0.137	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.039	0.005	18.302	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	23	GLY	0	-0.022	-0.001	17.966	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.014	0.000	14.085	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	25	TYR	0	0.036	0.007	18.104	0.004	0.004	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.930	0.965	20.644	0.092	0.092	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.008	-0.001	22.871	0.013	0.013	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.992	1.000	25.677	0.043	0.043	0.000	0.000	0.000	0.000
23	A	29	TYR	0	0.029	0.027	27.441	0.002	0.002	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.976	0.968	29.260	0.096	0.096	0.000	0.000	0.000	0.000
25	A	31	GLY	0	0.015	0.022	32.010	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	32	ASN	0	0.057	0.020	32.057	0.003	0.003	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.940	0.981	24.060	0.164	0.164	0.000	0.000	0.000	0.000
28	A	34	SER	0	-0.009	-0.020	24.810	0.007	0.007	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.855	-0.901	21.825	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	36	TYR	0	-0.032	-0.006	17.956	0.016	0.016	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.893	0.942	18.341	0.046	0.046	0.000	0.000	0.000	0.000
32	A	38	VAL	0	0.025	0.025	12.635	0.024	0.024	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.011	-0.021	16.026	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	40	ILE	0	0.024	0.018	12.550	0.032	0.032	0.000	0.000	0.000	0.000
35	A	41	THR	0	0.034	0.018	17.114	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	42	GLN	0	0.002	-0.001	17.861	0.044	0.044	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.919	0.940	20.885	-0.133	-0.133	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.025	-0.005	22.016	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.816	-0.920	21.240	0.055	0.055	0.000	0.000	0.000	0.000
40	A	46	ASN	0	0.085	0.029	20.658	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.043	0.018	16.830	0.017	0.017	0.000	0.000	0.000	0.000
42	A	48	ILE	0	0.042	0.013	16.279	0.033	0.033	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.973	0.984	15.907	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.044	-0.042	16.764	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	51	HIS	0	0.001	0.047	11.547	0.076	0.076	0.000	0.000	0.000	0.000
46	A	52	ILE	0	0.000	-0.013	11.903	0.036	0.036	0.000	0.000	0.000	0.000
47	A	53	ALA	0	0.002	0.003	11.339	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	54	PRO	0	-0.011	-0.004	11.368	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.007	0.005	6.731	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	56	MET	0	0.013	0.009	6.909	-0.253	-0.253	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.020	-0.011	8.908	-0.104	-0.104	0.000	0.000	0.000	0.000
52	A	58	PHE	0	0.050	0.029	2.093	-0.144	-2.210	6.808	-1.519	-3.222	-0.011
53	A	59	LEU	0	0.013	0.016	2.939	-0.997	-0.457	0.097	-0.099	-0.537	0.000
54	A	60	ILE	0	-0.058	-0.041	5.215	-0.274	-0.227	-0.001	-0.001	-0.045	0.000
55	A	61	ASP	-1	-0.885	-0.959	8.053	-0.836	-0.836	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.979	-0.967	2.287	-5.363	-4.684	1.109	-0.465	-1.322	-0.005
57	A	63	LEU	0	-0.102	-0.059	4.389	0.131	0.235	-0.001	-0.006	-0.096	0.000
58	A	64	ASN	0	-0.025	-0.006	7.352	0.459	0.459	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.047	-0.014	9.804	0.218	0.218	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.965	0.966	12.179	0.602	0.602	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.099	-0.089	14.854	0.062	0.062	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.977	1.000	14.792	0.366	0.366	0.000	0.000	0.000	0.000
63	A	69	ILE	0	0.035	0.023	12.352	0.017	0.017	0.000	0.000	0.000	0.000
64	A	70	GLN	0	-0.015	-0.001	16.593	0.003	0.003	0.000	0.000	0.000	0.000
65	A	71	ILE	0	0.001	0.002	17.527	0.012	0.012	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.025	-0.014	21.127	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.913	0.966	24.140	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.020	0.033	26.551	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.814	-0.909	28.604	0.041	0.041	0.000	0.000	0.000	0.000
70	A	76	THR	0	-0.075	-0.054	29.775	0.014	0.014	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.970	0.975	24.741	-0.110	-0.110	0.000	0.000	0.000	0.000
72	A	78	TYR	0	0.018	0.021	22.224	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.848	-0.935	20.816	0.032	0.032	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.014	-0.002	14.120	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.886	0.936	17.621	0.049	0.049	0.000	0.000	0.000	0.000
76	A	82	VAL	0	0.069	0.030	13.005	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.022	-0.038	16.115	0.008	0.008	0.000	0.000	0.000	0.000
78	A	84	SER	0	0.035	0.052	13.104	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.989	0.992	15.545	0.339	0.339	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.943	0.963	12.242	0.529	0.529	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.077	0.041	8.815	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	88	TYR	0	0.030	0.011	11.591	0.039	0.039	0.000	0.000	0.000	0.000
83	A	89	TYR	0	-0.011	-0.021	14.080	0.038	0.038	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.026	-0.006	4.192	-0.246	-0.114	-0.001	-0.017	-0.115	0.000
85	A	91	PHE	0	0.021	-0.004	8.682	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	92	ALA	0	-0.010	0.001	11.233	0.088	0.088	0.000	0.000	0.000	0.000
87	A	93	ASN	0	0.110	0.061	10.607	0.089	0.089	0.000	0.000	0.000	0.000
88	A	94	MET	0	-0.066	-0.031	6.515	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.018	-0.006	10.896	0.110	0.110	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.942	-0.957	14.257	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.831	0.897	13.005	0.130	0.130	0.000	0.000	0.000	0.000
92	A	98	ILE	0	0.071	0.040	13.308	0.042	0.042	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.957	0.958	14.366	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.045	-0.008	13.411	0.009	0.009	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.006	0.015	10.682	0.086	0.086	0.000	0.000	0.000	0.000
96	A	102	ASN	0	0.067	0.055	8.546	0.107	0.107	0.000	0.000	0.000	0.000
97	A	103	MET	0	0.086	0.012	12.552	0.080	0.080	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.927	0.956	4.111	-6.470	-6.148	0.001	-0.132	-0.190	0.001
99	A	105	GLU	-1	-0.886	-0.929	7.131	1.650	1.650	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.029	-0.029	9.546	-0.123	-0.123	0.000	0.000	0.000	0.000
101	A	107	ILE	0	0.022	0.024	11.983	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	108	ALA	0	-0.007	0.000	8.385	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	109	PHE	0	0.004	0.000	10.367	-0.213	-0.213	0.000	0.000	0.000	0.000
104	A	110	ILE	0	-0.002	-0.007	12.485	-0.146	-0.146	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.924	0.982	11.583	-1.127	-1.127	0.000	0.000	0.000	0.000
106	A	112	GLY	0	0.022	-0.005	13.183	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	113	LEU	0	0.036	0.019	13.972	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.093	-0.045	17.147	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.108	-0.036	15.218	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	116	ALA	0	-0.045	-0.004	17.121	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.883	-0.947	18.607	0.180	0.180	0.000	0.000	0.000	0.000
112	A	118	GLY	0	-0.022	-0.004	21.237	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.774	-0.907	22.914	0.220	0.220	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.932	0.968	19.263	-0.378	-0.378	0.000	0.000	0.000	0.000
115	A	121	THR	0	-0.001	0.023	24.108	0.002	0.002	0.000	0.000	0.000	0.000
116	A	122	LEU	0	-0.040	-0.020	22.810	0.001	0.001	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.964	0.990	26.685	-0.169	-0.169	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.772	0.885	29.004	-0.210	-0.210	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.023	0.003	24.314	0.012	0.012	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.959	0.975	25.853	-0.199	-0.199	0.000	0.000	0.000	0.000
121	A	127	ILE	0	0.037	0.028	20.690	0.016	0.016	0.000	0.000	0.000	0.000
122	A	128	TRP	0	0.049	0.016	23.826	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	129	ASN	0	0.037	0.014	21.682	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.966	0.998	25.114	-0.107	-0.107	0.000	0.000	0.000	0.000
125	A	131	ASN	0	-0.017	0.003	22.289	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.956	0.982	24.569	-0.134	-0.134	0.000	0.000	0.000	0.000
127	A	133	ALA	0	0.034	0.007	24.569	0.018	0.018	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.008	0.000	17.961	0.017	0.017	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.023	0.006	21.156	0.042	0.042	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.859	-0.936	23.404	0.213	0.213	0.000	0.000	0.000	0.000
131	A	137	ILE	0	-0.054	-0.004	17.569	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	138	VAL	0	0.018	0.012	18.382	0.046	0.046	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.042	-0.053	20.432	0.028	0.028	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.949	0.957	22.571	-0.243	-0.243	0.000	0.000	0.000	0.000
135	A	141	TRP	0	0.025	0.017	14.757	0.042	0.042	0.000	0.000	0.000	0.000
136	A	142	LEU	0	-0.002	-0.003	19.539	0.029	0.029	0.000	0.000	0.000	0.000
137	A	143	ASN	0	-0.016	-0.010	21.505	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	ASN	0	-0.023	0.000	19.396	-0.053	-0.053	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.026	0.000	17.229	0.013	0.013	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.010	0.012	21.251	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.062	-0.032	21.782	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.932	0.958	24.809	-0.246	-0.246	0.000	0.000	0.000	0.000
143	A	149	ASN	0	-0.035	0.007	25.366	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	150	THR	0	0.018	0.013	27.686	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.044	0.028	25.914	0.011	0.011	0.000	0.000	0.000	0.000
146	A	152	HIS	0	-0.037	-0.028	29.832	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.017	-0.011	32.185	0.006	0.006	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.910	-0.950	31.744	0.148	0.148	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.820	-0.908	33.035	0.091	0.091	0.000	0.000	0.000	0.000
150	A	156	HIS	0	0.053	0.000	34.460	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.935	1.000	37.097	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	158	HIS	0	-0.076	-0.063	33.324	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	159	GLY	0	0.046	0.027	32.522	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.022	-0.013	28.275	0.006	0.006	0.000	0.000	0.000	0.000
155	A	161	TYR	0	0.000	-0.007	28.203	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	162	VAL	0	0.005	0.008	27.739	0.014	0.014	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.007	-0.002	23.628	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	164	ASN	0	-0.003	-0.017	26.453	0.013	0.013	0.000	0.000	0.000	0.000
159	A	165	ILE	0	0.029	0.027	22.549	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.029	-0.029	26.856	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.072	0.004	28.827	0.015	0.015	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.869	0.943	30.818	-0.171	-0.171	0.000	0.000	0.000	0.000
163	A	169	ASP	-1	-0.731	-0.877	26.688	0.289	0.289	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.944	0.981	25.951	-0.224	-0.224	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.031	0.011	24.749	0.028	0.028	0.000	0.000	0.000	0.000
166	A	172	LYS	1	0.956	0.985	23.575	-0.282	-0.282	0.000	0.000	0.000	0.000
167	A	173	PHE	0	0.028	0.019	19.191	0.046	0.046	0.000	0.000	0.000	0.000
168	A	174	VAL	0	0.003	-0.010	19.799	0.061	0.061	0.000	0.000	0.000	0.000
169	A	175	HIS	0	-0.021	-0.017	19.058	0.064	0.064	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.008	0.006	17.422	0.043	0.043	0.000	0.000	0.000	0.000
171	A	177	ILE	0	-0.093	-0.038	15.271	0.108	0.108	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.048	-0.013	14.388	0.113	0.113	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:VAL)