FMO DATABASE

FMODB ID: G5381

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	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1889993.601059
FMO2-HF: Nuclear repulsion	1820731.242495
FMO2-HF: Total energy	-69262.358564
FMO2-MP2: Total energy	-69469.097921

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.
-30.527	-21.577	5.819	-5.417	-9.351	0.001

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 : 0.083 / q_NPA : 0.039

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	-0.030	-0.016	3.227	-4.725	-2.071	0.079	-1.358	-1.375	0.011
4	A	10	ILE	0	0.029	0.007	2.628	-5.398	-3.406	0.993	-1.024	-1.961	0.007
5	A	11	SER	0	0.055	0.026	3.343	-2.538	-1.483	0.015	-0.469	-0.601	0.002
6	A	12	ALA	0	0.023	0.017	5.556	-0.405	-0.405	0.000	0.000	0.000	0.000
7	A	13	TYR	0	-0.046	-0.038	7.431	-0.426	-0.426	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.003	-0.014	6.661	-0.361	-0.361	0.000	0.000	0.000	0.000
9	A	15	LEU	0	0.013	0.005	9.550	-0.186	-0.186	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.029	0.019	11.513	-0.109	-0.109	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.039	-0.031	11.512	-0.099	-0.099	0.000	0.000	0.000	0.000
12	A	18	ILE	0	-0.054	-0.022	12.129	-0.085	-0.085	0.000	0.000	0.000	0.000
13	A	19	ILE	0	-0.084	-0.036	15.458	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.035	-0.027	17.038	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.806	-0.889	18.362	0.167	0.167	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.069	0.026	18.298	0.004	0.004	0.000	0.000	0.000	0.000
17	A	23	GLY	0	-0.022	-0.006	18.035	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.005	0.003	14.236	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	25	TYR	0	0.001	-0.005	18.306	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.909	0.964	20.776	0.087	0.087	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.027	0.004	23.010	0.012	0.012	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.951	0.967	25.790	0.037	0.037	0.000	0.000	0.000	0.000
23	A	29	TYR	0	0.027	0.024	27.382	0.004	0.004	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.989	0.981	29.300	0.091	0.091	0.000	0.000	0.000	0.000
25	A	31	GLY	0	0.042	0.035	32.050	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	32	ASN	0	0.059	0.023	32.183	0.006	0.006	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.912	0.971	23.338	0.161	0.161	0.000	0.000	0.000	0.000
28	A	34	SER	0	0.013	-0.009	25.142	0.006	0.006	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.812	-0.852	21.825	-0.116	-0.116	0.000	0.000	0.000	0.000
30	A	36	TYR	0	-0.018	0.005	18.104	0.014	0.014	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.850	0.889	18.400	0.022	0.022	0.000	0.000	0.000	0.000
32	A	38	VAL	0	0.020	0.023	12.725	0.024	0.024	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.013	-0.020	16.147	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	40	ILE	0	0.018	0.013	12.456	0.038	0.038	0.000	0.000	0.000	0.000
35	A	41	THR	0	0.004	0.005	17.109	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.054	-0.035	17.969	0.054	0.054	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.919	0.954	20.869	-0.167	-0.167	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.019	-0.006	21.864	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.762	-0.853	21.220	0.096	0.096	0.000	0.000	0.000	0.000
40	A	46	ASN	0	0.071	0.019	20.641	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.012	0.037	16.306	0.022	0.022	0.000	0.000	0.000	0.000
42	A	48	ILE	0	0.052	0.022	16.243	0.048	0.048	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.897	0.942	15.892	-0.097	-0.097	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.004	-0.022	16.748	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	51	HIS	0	0.008	0.040	11.303	0.079	0.079	0.000	0.000	0.000	0.000
46	A	52	ILE	0	0.009	-0.013	11.871	0.062	0.062	0.000	0.000	0.000	0.000
47	A	53	ALA	0	0.007	0.005	11.327	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.003	0.004	11.345	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.009	0.003	6.672	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	56	MET	0	0.010	0.007	6.904	-0.239	-0.239	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.064	-0.049	8.766	-0.119	-0.119	0.000	0.000	0.000	0.000
52	A	58	PHE	0	0.035	0.026	2.368	-1.456	-1.148	3.638	-1.110	-2.836	-0.009
53	A	59	LEU	0	0.020	0.017	3.032	-1.065	-0.532	0.085	-0.102	-0.516	0.000
54	A	60	ILE	0	-0.040	-0.032	5.069	-0.319	-0.263	-0.001	-0.002	-0.052	0.000
55	A	61	ASP	-1	-0.855	-0.929	8.210	-0.839	-0.839	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.972	-0.967	2.546	-8.544	-6.632	1.010	-1.197	-1.726	-0.011
57	A	63	LEU	0	-0.085	-0.049	4.918	0.214	0.214	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.001	0.011	7.201	0.528	0.528	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.041	-0.008	10.176	0.223	0.223	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.916	0.938	12.028	0.677	0.677	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.063	-0.046	14.697	0.064	0.064	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.967	0.987	14.636	0.386	0.386	0.000	0.000	0.000	0.000
63	A	69	ILE	0	0.027	0.022	12.355	0.022	0.022	0.000	0.000	0.000	0.000
64	A	70	GLN	0	-0.005	0.000	16.497	0.011	0.011	0.000	0.000	0.000	0.000
65	A	71	ILE	0	-0.007	-0.011	17.322	0.018	0.018	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.015	-0.001	21.126	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.913	0.955	24.136	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.031	0.037	26.545	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.873	-0.939	28.599	0.065	0.065	0.000	0.000	0.000	0.000
70	A	76	THR	0	-0.038	-0.030	29.886	0.015	0.015	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.874	0.917	23.942	-0.160	-0.160	0.000	0.000	0.000	0.000
72	A	78	TYR	0	-0.011	-0.026	22.293	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.749	-0.852	20.839	0.054	0.054	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.027	0.002	14.110	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.787	0.853	17.624	0.015	0.015	0.000	0.000	0.000	0.000
76	A	82	VAL	0	0.082	0.027	12.984	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.024	-0.034	16.112	0.004	0.004	0.000	0.000	0.000	0.000
78	A	84	SER	0	0.014	0.014	13.189	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.987	0.990	15.601	0.315	0.315	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.964	0.975	12.213	0.628	0.628	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.066	0.037	8.747	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	88	TYR	0	0.027	0.010	11.661	0.039	0.039	0.000	0.000	0.000	0.000
83	A	89	TYR	0	-0.006	-0.019	14.172	0.038	0.038	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.022	-0.008	4.087	-0.238	-0.100	0.000	-0.021	-0.116	0.000
85	A	91	PHE	0	0.026	-0.005	8.622	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	ALA	0	-0.003	0.003	11.217	0.085	0.085	0.000	0.000	0.000	0.000
87	A	93	ASN	0	0.065	0.039	10.306	0.087	0.087	0.000	0.000	0.000	0.000
88	A	94	MET	0	-0.067	-0.027	6.744	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.014	-0.005	11.014	0.107	0.107	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.949	-0.961	14.363	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.868	0.918	13.109	0.126	0.126	0.000	0.000	0.000	0.000
92	A	98	ILE	0	0.062	0.033	13.499	0.036	0.036	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.956	0.956	14.562	-0.103	-0.103	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.044	-0.005	13.761	0.009	0.009	0.000	0.000	0.000	0.000
95	A	101	PHE	0	0.000	0.013	10.749	0.078	0.078	0.000	0.000	0.000	0.000
96	A	102	ASN	0	0.055	0.043	8.300	0.151	0.151	0.000	0.000	0.000	0.000
97	A	103	MET	0	0.078	0.019	12.531	0.091	0.091	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.959	0.973	3.849	-5.729	-5.427	0.000	-0.134	-0.168	0.001
99	A	105	GLU	-1	-0.866	-0.924	7.243	1.656	1.656	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.029	-0.022	9.546	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	107	ILE	0	0.014	0.018	12.017	-0.070	-0.070	0.000	0.000	0.000	0.000
102	A	108	ALA	0	-0.004	0.005	8.413	-0.074	-0.074	0.000	0.000	0.000	0.000
103	A	109	PHE	0	0.023	0.004	10.367	-0.201	-0.201	0.000	0.000	0.000	0.000
104	A	110	ILE	0	-0.001	-0.008	12.474	-0.145	-0.145	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.919	0.985	11.593	-1.267	-1.267	0.000	0.000	0.000	0.000
106	A	112	GLY	0	0.027	-0.003	13.160	-0.091	-0.091	0.000	0.000	0.000	0.000
107	A	113	LEU	0	0.017	0.012	13.948	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.069	-0.037	17.126	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	115	VAL	0	-0.072	-0.013	15.495	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	116	ALA	0	0.002	0.023	17.096	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.899	-0.951	18.586	0.202	0.202	0.000	0.000	0.000	0.000
112	A	118	GLY	0	-0.003	0.001	21.204	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.770	-0.892	22.887	0.256	0.256	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.872	0.935	19.645	-0.399	-0.399	0.000	0.000	0.000	0.000
115	A	121	THR	0	-0.028	-0.015	24.345	0.002	0.002	0.000	0.000	0.000	0.000
116	A	122	LEU	0	-0.043	-0.015	22.803	0.000	0.000	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.962	0.994	26.848	-0.191	-0.191	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.795	0.883	29.072	-0.235	-0.235	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.016	0.009	24.396	0.015	0.015	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.868	0.931	25.851	-0.217	-0.217	0.000	0.000	0.000	0.000
121	A	127	ILE	0	0.036	0.023	20.150	0.018	0.018	0.000	0.000	0.000	0.000
122	A	128	TRP	0	0.056	0.022	23.805	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	129	ASN	0	0.026	0.005	21.700	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.925	0.967	25.103	-0.120	-0.120	0.000	0.000	0.000	0.000
125	A	131	ASN	0	-0.020	0.000	22.392	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.874	0.918	24.699	-0.143	-0.143	0.000	0.000	0.000	0.000
127	A	133	ALA	0	0.038	0.011	24.767	0.018	0.018	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.026	0.002	18.086	0.015	0.015	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.042	0.011	21.325	0.043	0.043	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.782	-0.879	23.404	0.213	0.213	0.000	0.000	0.000	0.000
131	A	137	ILE	0	-0.052	-0.008	18.683	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	138	VAL	0	0.028	0.014	18.105	0.043	0.043	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.024	-0.034	20.432	0.025	0.025	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.941	0.963	22.594	-0.249	-0.249	0.000	0.000	0.000	0.000
135	A	141	TRP	0	0.038	0.017	14.921	0.043	0.043	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.003	0.003	19.592	0.030	0.030	0.000	0.000	0.000	0.000
137	A	143	ASN	0	-0.049	-0.029	21.505	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	144	ASN	0	-0.015	0.005	19.228	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.023	0.000	17.037	0.015	0.015	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.028	0.024	21.251	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.051	-0.019	21.822	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.885	0.899	24.809	-0.268	-0.268	0.000	0.000	0.000	0.000
143	A	149	ASN	0	-0.061	-0.018	25.222	0.001	0.001	0.000	0.000	0.000	0.000
144	A	150	THR	0	0.025	0.013	27.686	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	151	ILE	0	0.023	0.022	25.819	0.013	0.013	0.000	0.000	0.000	0.000
146	A	152	HIS	0	-0.027	-0.020	29.832	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.047	-0.017	32.169	0.007	0.007	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.818	-0.921	31.599	0.173	0.173	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.815	-0.876	33.028	0.102	0.102	0.000	0.000	0.000	0.000
150	A	156	HIS	0	0.084	0.010	34.450	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	157	ARG	1	0.930	0.995	37.087	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	158	HIS	0	-0.082	-0.076	33.236	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	159	GLY	0	0.057	0.035	32.517	0.003	0.003	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.016	-0.010	28.203	0.007	0.007	0.000	0.000	0.000	0.000
155	A	161	TYR	0	0.002	0.000	28.224	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	162	VAL	0	-0.021	0.001	27.700	0.015	0.015	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.011	0.000	23.527	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	164	ASN	0	0.044	0.010	26.433	0.016	0.016	0.000	0.000	0.000	0.000
159	A	165	ILE	0	0.026	0.023	22.818	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.023	-0.022	26.856	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.076	0.009	28.827	0.016	0.016	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.891	0.954	30.818	-0.182	-0.182	0.000	0.000	0.000	0.000
163	A	169	ASP	-1	-0.698	-0.816	26.731	0.307	0.307	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.927	0.966	25.951	-0.245	-0.245	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.040	0.011	24.749	0.031	0.031	0.000	0.000	0.000	0.000
166	A	172	LYS	1	0.904	0.945	23.575	-0.300	-0.300	0.000	0.000	0.000	0.000
167	A	173	PHE	0	0.030	0.030	19.691	0.052	0.052	0.000	0.000	0.000	0.000
168	A	174	VAL	0	0.001	-0.005	19.799	0.065	0.065	0.000	0.000	0.000	0.000
169	A	175	HIS	0	0.000	-0.005	19.130	0.058	0.058	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.016	-0.013	17.368	0.042	0.042	0.000	0.000	0.000	0.000
171	A	177	ILE	0	-0.080	-0.043	15.267	0.117	0.117	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.057	-0.015	14.423	0.118	0.118	0.000	0.000	0.000	0.000

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