FMO DATABASE

FMODB ID: 89YGY

Calculation Name: 1B24-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

IFIE MAP

IFIE Diagram

Modeling method

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

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	-1893034.622966
FMO2-HF: Nuclear repulsion	1823771.537088
FMO2-HF: Total energy	-69263.085878
FMO2-MP2: Total energy	-69469.738184

3D Structure

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.
-28.344	-18.263	3.69	-5.155	-8.616	-0.027

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 : 0.066 / q_NPA : 0.035

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	0.003	0.000	3.780	-2.888	-1.270	0.001	-0.738	-0.882	0.004
4	A	10	ILE	0	0.029	0.010	2.690	-3.536	-2.032	0.534	-0.626	-1.413	0.002
5	A	11	SER	0	0.032	0.015	2.906	-2.600	-1.206	0.080	-0.656	-0.818	0.002
6	A	12	ALA	0	0.020	0.010	5.578	-0.278	-0.278	0.000	0.000	0.000	0.000
7	A	13	TYR	0	-0.046	-0.035	7.676	-0.292	-0.292	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.003	-0.009	6.777	-0.276	-0.276	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.001	0.001	9.598	-0.142	-0.142	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.020	0.002	11.388	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.025	-0.023	11.623	-0.083	-0.083	0.000	0.000	0.000	0.000
12	A	18	ILE	0	-0.053	-0.023	11.680	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	19	ILE	0	-0.070	-0.033	15.416	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.029	-0.006	17.432	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.737	-0.846	18.579	0.131	0.131	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.063	0.032	18.078	0.009	0.009	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.005	0.022	17.554	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.018	-0.010	13.528	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	25	TYR	0	-0.012	-0.012	17.630	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.897	0.935	20.174	0.096	0.096	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.035	0.039	22.767	0.011	0.011	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.955	0.965	25.612	0.046	0.046	0.000	0.000	0.000	0.000
23	A	29	TYR	0	0.017	0.009	27.296	0.001	0.001	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.969	0.976	29.310	0.100	0.100	0.000	0.000	0.000	0.000
25	A	31	GLY	0	0.066	0.043	32.069	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	32	ASN	0	0.040	0.012	31.772	0.006	0.006	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.904	0.967	23.238	0.169	0.169	0.000	0.000	0.000	0.000
28	A	34	SER	0	0.035	0.001	25.174	0.005	0.005	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.804	-0.840	21.389	-0.136	-0.136	0.000	0.000	0.000	0.000
30	A	36	TYR	0	-0.005	0.003	18.026	0.014	0.014	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.830	0.877	17.835	0.044	0.044	0.000	0.000	0.000	0.000
32	A	38	VAL	0	0.019	0.021	12.238	0.024	0.024	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.002	-0.010	15.574	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	40	ILE	0	0.005	0.006	12.564	0.030	0.030	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.022	-0.031	17.198	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.062	-0.038	18.651	0.052	0.052	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.948	0.959	21.413	-0.143	-0.143	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.033	-0.002	22.090	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.777	-0.863	21.338	0.075	0.075	0.000	0.000	0.000	0.000
40	A	46	ASN	0	0.046	0.012	20.617	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.002	0.021	16.540	0.018	0.018	0.000	0.000	0.000	0.000
42	A	48	ILE	0	0.050	0.018	16.493	0.042	0.042	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.904	0.944	15.913	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	50	GLN	0	0.004	-0.008	16.726	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	51	HIS	0	0.004	0.037	11.316	0.073	0.073	0.000	0.000	0.000	0.000
46	A	52	ILE	0	0.024	0.010	11.889	0.043	0.043	0.000	0.000	0.000	0.000
47	A	53	ALA	0	0.013	-0.002	11.359	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.009	0.003	11.630	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.004	0.006	6.663	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	56	MET	0	0.011	0.012	7.094	-0.235	-0.235	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.059	-0.046	8.505	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	58	PHE	0	0.017	0.016	2.449	-1.489	-0.354	1.110	-0.668	-1.576	-0.007
53	A	59	LEU	0	0.008	0.006	2.802	-1.072	-0.537	0.216	-0.119	-0.632	0.000
54	A	60	ILE	0	-0.050	-0.033	5.027	-0.281	-0.225	-0.001	-0.002	-0.052	0.000
55	A	61	ASP	-1	-0.834	-0.909	8.400	-0.841	-0.841	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.907	-0.947	2.573	-11.367	-8.192	1.732	-2.163	-2.744	-0.027
57	A	63	LEU	0	-0.089	-0.043	4.683	0.005	0.120	-0.001	-0.005	-0.109	0.000
58	A	64	ASN	0	-0.021	-0.008	6.827	0.578	0.578	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.056	-0.024	9.975	0.252	0.252	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.913	0.947	11.900	0.748	0.748	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.060	-0.036	14.945	0.050	0.050	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.962	0.972	14.324	0.422	0.422	0.000	0.000	0.000	0.000
63	A	69	ILE	0	0.010	0.015	12.130	0.032	0.032	0.000	0.000	0.000	0.000
64	A	70	GLN	0	0.012	0.011	16.010	0.017	0.017	0.000	0.000	0.000	0.000
65	A	71	ILE	0	-0.013	-0.008	17.306	0.017	0.017	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.009	-0.007	20.755	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.899	0.953	24.050	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.047	0.034	26.486	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.865	-0.930	29.085	0.050	0.050	0.000	0.000	0.000	0.000
70	A	76	THR	0	-0.051	-0.029	30.155	0.012	0.012	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.815	0.882	23.915	-0.128	-0.128	0.000	0.000	0.000	0.000
72	A	78	TYR	0	-0.012	-0.031	22.486	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.746	-0.840	20.920	0.022	0.022	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.025	-0.007	13.746	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.783	0.851	17.489	0.042	0.042	0.000	0.000	0.000	0.000
76	A	82	VAL	0	0.064	0.018	12.395	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.005	-0.017	15.542	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	84	SER	0	0.019	0.011	12.878	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.976	0.986	14.923	0.304	0.304	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.959	0.982	11.718	0.684	0.684	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.057	0.034	8.129	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	88	TYR	0	0.029	0.005	11.136	0.043	0.043	0.000	0.000	0.000	0.000
83	A	89	TYR	0	-0.010	-0.012	13.480	0.033	0.033	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.006	-0.002	3.285	-0.505	-0.091	0.020	-0.143	-0.291	-0.001
85	A	91	PHE	0	0.043	0.003	7.901	0.029	0.029	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.012	0.007	10.587	0.080	0.080	0.000	0.000	0.000	0.000
87	A	93	ASN	0	0.050	0.030	9.410	0.092	0.092	0.000	0.000	0.000	0.000
88	A	94	MET	0	-0.055	-0.026	6.487	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.004	-0.001	10.655	0.091	0.091	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.922	-0.950	14.115	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.838	0.894	12.533	0.125	0.125	0.000	0.000	0.000	0.000
92	A	98	ILE	0	0.027	0.031	13.173	0.044	0.044	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.914	0.936	14.193	-0.076	-0.076	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.008	0.006	13.684	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.013	0.014	10.343	0.070	0.070	0.000	0.000	0.000	0.000
96	A	102	ASN	0	0.055	0.028	7.730	0.070	0.070	0.000	0.000	0.000	0.000
97	A	103	MET	0	0.060	0.020	11.729	0.134	0.134	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.980	0.985	4.198	-4.787	-4.652	-0.001	-0.035	-0.099	0.000
99	A	105	GLU	-1	-0.839	-0.908	7.212	1.502	1.502	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.028	-0.022	9.659	-0.153	-0.153	0.000	0.000	0.000	0.000
101	A	107	ILE	0	0.022	0.015	12.226	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	108	ALA	0	-0.011	-0.001	8.809	-0.080	-0.080	0.000	0.000	0.000	0.000
103	A	109	PHE	0	0.042	0.017	10.820	-0.178	-0.178	0.000	0.000	0.000	0.000
104	A	110	ILE	0	-0.021	-0.009	12.812	-0.127	-0.127	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.882	0.950	12.045	-1.113	-1.113	0.000	0.000	0.000	0.000
106	A	112	GLY	0	0.020	0.004	13.242	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	113	LEU	0	-0.005	-0.004	13.957	-0.102	-0.102	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.071	-0.048	17.391	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.040	-0.018	15.402	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	116	ALA	0	-0.017	0.025	17.480	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.907	-0.959	18.885	0.163	0.163	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.011	0.021	21.383	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.790	-0.886	23.006	0.235	0.235	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.916	0.949	20.244	-0.318	-0.318	0.000	0.000	0.000	0.000
115	A	121	THR	0	-0.027	-0.025	24.463	0.001	0.001	0.000	0.000	0.000	0.000
116	A	122	LEU	0	-0.028	0.000	23.391	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.997	1.008	27.248	-0.170	-0.170	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.783	0.869	29.408	-0.208	-0.208	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.036	0.024	24.922	0.005	0.005	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.834	0.925	25.973	-0.192	-0.192	0.000	0.000	0.000	0.000
121	A	127	ILE	0	0.018	0.007	20.152	0.018	0.018	0.000	0.000	0.000	0.000
122	A	128	TRP	0	0.059	0.031	23.866	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	129	ASN	0	0.003	-0.007	21.341	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.947	0.974	24.911	-0.097	-0.097	0.000	0.000	0.000	0.000
125	A	131	ASN	0	-0.023	-0.001	21.814	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.879	0.920	24.272	-0.121	-0.121	0.000	0.000	0.000	0.000
127	A	133	ALA	0	0.049	0.021	24.464	0.016	0.016	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.037	-0.010	17.611	0.016	0.016	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.024	0.008	21.065	0.041	0.041	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.785	-0.882	23.425	0.183	0.183	0.000	0.000	0.000	0.000
131	A	137	ILE	0	-0.046	-0.010	18.503	0.003	0.003	0.000	0.000	0.000	0.000
132	A	138	VAL	0	0.032	0.017	18.209	0.038	0.038	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.017	-0.027	20.459	0.024	0.024	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.947	0.971	22.584	-0.222	-0.222	0.000	0.000	0.000	0.000
135	A	141	TRP	0	0.037	0.014	14.786	0.040	0.040	0.000	0.000	0.000	0.000
136	A	142	LEU	0	-0.001	-0.003	19.857	0.029	0.029	0.000	0.000	0.000	0.000
137	A	143	ASN	0	-0.032	-0.021	21.588	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	ASN	0	-0.018	0.001	18.980	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.030	-0.007	16.901	0.019	0.019	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.039	0.029	21.094	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.066	-0.032	21.864	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.898	0.917	24.842	-0.253	-0.253	0.000	0.000	0.000	0.000
143	A	149	ASN	0	-0.051	-0.013	25.208	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	150	THR	0	0.022	0.015	27.897	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.013	0.001	26.201	0.013	0.013	0.000	0.000	0.000	0.000
146	A	152	HIS	0	-0.036	-0.012	29.983	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.019	-0.008	31.502	0.009	0.009	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.814	-0.907	31.497	0.155	0.155	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.798	-0.878	33.401	0.085	0.085	0.000	0.000	0.000	0.000
150	A	156	HIS	0	0.063	-0.002	34.496	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.929	0.994	37.097	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	158	HIS	0	-0.053	-0.056	33.166	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	159	GLY	0	0.006	0.018	32.285	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.022	-0.015	28.424	0.006	0.006	0.000	0.000	0.000	0.000
155	A	161	TYR	0	0.046	0.017	28.001	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	162	VAL	0	-0.033	-0.012	27.447	0.012	0.012	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.002	0.015	23.415	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	164	ASN	0	0.054	0.019	26.497	0.008	0.008	0.000	0.000	0.000	0.000
159	A	165	ILE	0	0.022	0.008	23.133	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.021	-0.017	27.180	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.031	-0.007	29.443	0.014	0.014	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.938	0.963	31.256	-0.170	-0.170	0.000	0.000	0.000	0.000
163	A	169	ASP	-1	-0.703	-0.805	26.824	0.293	0.293	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.862	0.927	26.189	-0.221	-0.221	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.045	0.016	25.155	0.027	0.027	0.000	0.000	0.000	0.000
166	A	172	LYS	1	0.886	0.937	23.955	-0.284	-0.284	0.000	0.000	0.000	0.000
167	A	173	PHE	0	0.013	0.016	20.028	0.049	0.049	0.000	0.000	0.000	0.000
168	A	174	VAL	0	0.007	-0.005	20.201	0.059	0.059	0.000	0.000	0.000	0.000
169	A	175	HIS	0	0.035	0.022	19.447	0.049	0.049	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.002	-0.007	17.408	0.065	0.065	0.000	0.000	0.000	0.000
171	A	177	ILE	0	-0.064	-0.030	15.458	0.118	0.118	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.059	-0.013	15.079	0.116	0.116	0.000	0.000	0.000	0.000

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