FMO DATABASE

FMODB ID: 4JYKN

Calculation Name: 3C7U-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C7U

Chain ID: B

ChEMBL ID:

UniProt ID: P62593

Base Structure: X-ray

Registration Date: 2023-09-23

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1483303.197637
FMO2-HF: Nuclear repulsion	1421271.49972
FMO2-HF: Total energy	-62031.697917
FMO2-MP2: Total energy	-62210.150654

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(B:1:ALA)

Summations of interaction energy for fragment #1(B:1:ALA)

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.
-5.761	-2.389	0.304	-1.85	-1.825	-0.006

Interaction energy analysis for fragmet #1(B:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.012

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	B	3	VAL	0	0.028	0.028	3.882	-2.952	-1.591	-0.009	-0.798	-0.554	0.003
4	B	4	MET	0	0.013	0.031	6.462	-0.437	-0.437	0.000	0.000	0.000	0.000
5	B	5	THR	0	0.022	-0.010	8.357	0.220	0.220	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.101	0.044	11.074	-0.029	-0.029	0.000	0.000	0.000	0.000
7	B	7	ALA	0	-0.028	-0.003	10.951	0.011	0.011	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.840	0.923	3.989	3.576	3.738	-0.001	-0.079	-0.082	0.000
9	B	9	PHE	0	0.034	0.006	10.949	0.043	0.043	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.075	-0.048	14.245	0.063	0.063	0.000	0.000	0.000	0.000
11	B	11	GLN	0	-0.034	-0.022	10.722	-0.061	-0.061	0.000	0.000	0.000	0.000
12	B	12	ILE	0	0.038	0.034	11.704	0.026	0.026	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.028	-0.035	15.443	0.046	0.046	0.000	0.000	0.000	0.000
14	B	14	PHE	0	0.032	0.008	19.228	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.013	0.014	22.267	0.013	0.013	0.000	0.000	0.000	0.000
16	B	16	MET	0	-0.085	0.000	15.806	-0.016	-0.016	0.000	0.000	0.000	0.000
17	B	17	THR	0	0.025	-0.008	18.391	0.003	0.003	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.810	0.851	17.093	0.233	0.233	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.053	-0.027	12.038	0.017	0.017	0.000	0.000	0.000	0.000
20	B	20	GLN	0	0.076	0.051	12.818	-0.059	-0.059	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.003	0.003	12.290	-0.081	-0.081	0.000	0.000	0.000	0.000
22	B	22	LEU	0	-0.006	-0.007	10.345	-0.107	-0.107	0.000	0.000	0.000	0.000
23	B	23	ASP	-1	-0.876	-0.927	8.366	-0.974	-0.974	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.056	-0.018	7.459	-0.264	-0.264	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.011	-0.011	7.359	-0.254	-0.254	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.033	0.041	4.502	-0.606	-0.587	-0.001	-0.011	-0.006	0.000
27	B	27	ALA	0	0.047	0.006	5.357	0.298	0.290	-0.001	0.000	0.009	0.000
28	B	28	GLU	-1	-0.897	-0.954	2.871	-5.197	-3.395	0.317	-0.958	-1.162	-0.009
29	B	29	ASN	0	-0.065	-0.036	4.331	0.761	0.797	-0.001	-0.004	-0.030	0.000
30	B	30	CYS	0	-0.062	-0.035	7.744	0.091	0.091	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.833	-0.908	11.098	-0.283	-0.283	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.012	-0.023	14.530	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.031	0.029	18.083	0.013	0.013	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.001	-0.016	21.489	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	35	SER	0	-0.017	-0.020	21.847	0.009	0.009	0.000	0.000	0.000	0.000
36	B	36	PHE	0	0.010	0.015	18.496	0.003	0.003	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.019	0.022	22.308	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.854	-0.917	22.350	-0.227	-0.227	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.007	0.014	20.706	-0.020	-0.020	0.000	0.000	0.000	0.000
40	B	40	ILE	0	-0.040	-0.001	13.956	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.013	0.010	15.878	0.017	0.017	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.844	0.907	9.586	0.586	0.586	0.000	0.000	0.000	0.000
43	B	44	GLY	0	0.050	0.013	9.514	-0.179	-0.179	0.000	0.000	0.000	0.000
44	B	45	HIS	0	-0.058	-0.034	11.206	0.032	0.032	0.000	0.000	0.000	0.000
45	B	46	ALA	0	0.019	0.005	12.470	-0.034	-0.034	0.000	0.000	0.000	0.000
46	B	47	ALA	0	-0.032	-0.036	15.464	0.026	0.026	0.000	0.000	0.000	0.000
47	B	48	GLY	0	-0.015	0.000	18.658	-0.016	-0.016	0.000	0.000	0.000	0.000
48	B	49	ASP	-1	-0.928	-0.960	21.720	-0.043	-0.043	0.000	0.000	0.000	0.000
49	B	50	TYR	0	-0.065	-0.046	16.916	0.000	0.000	0.000	0.000	0.000	0.000
50	B	51	TYR	0	-0.019	0.005	13.281	0.023	0.023	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.007	0.015	14.372	0.000	0.000	0.000	0.000	0.000	0.000
52	B	53	TYR	0	-0.075	-0.062	14.240	-0.055	-0.055	0.000	0.000	0.000	0.000
53	B	54	ALA	0	0.016	-0.007	14.048	0.024	0.024	0.000	0.000	0.000	0.000
54	B	55	THR	0	-0.008	-0.003	15.961	-0.025	-0.025	0.000	0.000	0.000	0.000
55	B	56	PHE	0	0.002	-0.003	13.560	0.013	0.013	0.000	0.000	0.000	0.000
56	B	57	GLY	0	0.051	0.027	18.791	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	58	PHE	0	0.029	-0.011	17.375	-0.018	-0.018	0.000	0.000	0.000	0.000
58	B	59	THR	0	0.039	0.023	23.543	0.008	0.008	0.000	0.000	0.000	0.000
59	B	60	SER	0	-0.004	0.001	26.016	0.015	0.015	0.000	0.000	0.000	0.000
60	B	61	ALA	0	0.042	0.022	25.227	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	62	ALA	0	0.003	0.022	25.318	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	63	ALA	0	0.035	0.004	22.486	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	64	ASP	-1	-0.878	-0.952	21.564	-0.216	-0.216	0.000	0.000	0.000	0.000
64	B	65	ALA	0	-0.042	0.014	23.441	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	66	LYS	1	0.846	0.912	21.870	0.186	0.186	0.000	0.000	0.000	0.000
66	B	67	VAL	0	-0.029	0.002	18.277	0.015	0.015	0.000	0.000	0.000	0.000
67	B	68	ASP	-1	-0.826	-0.937	21.665	-0.182	-0.182	0.000	0.000	0.000	0.000
68	B	69	SER	0	-0.024	-0.003	23.059	0.015	0.015	0.000	0.000	0.000	0.000
69	B	70	LYS	1	0.840	0.921	17.837	0.286	0.286	0.000	0.000	0.000	0.000
70	B	71	SER	0	-0.019	-0.014	19.758	0.039	0.039	0.000	0.000	0.000	0.000
71	B	72	GLN	0	0.010	-0.004	17.539	-0.043	-0.043	0.000	0.000	0.000	0.000
72	B	73	GLU	-1	-0.773	-0.840	18.507	-0.093	-0.093	0.000	0.000	0.000	0.000
73	B	74	LYS	1	0.833	0.931	17.849	0.053	0.053	0.000	0.000	0.000	0.000
74	B	75	LEU	0	-0.005	0.029	12.841	0.015	0.015	0.000	0.000	0.000	0.000
75	B	76	LEU	0	-0.026	-0.007	16.054	0.008	0.008	0.000	0.000	0.000	0.000
76	B	77	ALA	0	0.004	0.014	18.826	0.015	0.015	0.000	0.000	0.000	0.000
77	B	78	PRO	0	-0.039	-0.002	21.665	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	79	SER	0	0.028	0.004	24.538	0.010	0.010	0.000	0.000	0.000	0.000
79	B	80	ALA	0	-0.007	-0.014	25.529	0.010	0.010	0.000	0.000	0.000	0.000
80	B	81	PRO	0	-0.016	0.010	27.566	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	82	THR	0	0.007	0.000	30.333	0.006	0.006	0.000	0.000	0.000	0.000
82	B	83	LEU	0	-0.014	0.006	33.078	0.001	0.001	0.000	0.000	0.000	0.000
83	B	84	THR	0	0.074	0.024	35.142	0.003	0.003	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.044	0.021	38.006	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	86	ALA	0	0.007	-0.003	40.111	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	87	LYS	1	0.834	0.928	36.686	0.027	0.027	0.000	0.000	0.000	0.000
87	B	88	PHE	0	0.042	0.019	36.793	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	89	ASN	0	-0.008	-0.010	39.378	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	90	GLN	0	-0.035	-0.026	42.831	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	91	VAL	0	0.003	0.015	37.972	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	92	THR	0	0.028	-0.003	41.237	0.001	0.001	0.000	0.000	0.000	0.000
92	B	93	VAL	0	0.012	-0.001	41.340	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	94	GLY	0	0.010	0.007	41.746	0.003	0.003	0.000	0.000	0.000	0.000
94	B	95	MET	0	-0.074	0.011	40.348	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	96	THR	0	0.047	0.001	38.706	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	97	ARG	1	0.997	0.988	27.916	0.108	0.108	0.000	0.000	0.000	0.000
97	B	98	ALA	0	0.010	0.008	35.418	0.001	0.001	0.000	0.000	0.000	0.000
98	B	99	GLN	0	0.058	0.049	37.009	0.001	0.001	0.000	0.000	0.000	0.000
99	B	100	VAL	0	0.050	0.034	35.403	0.003	0.003	0.000	0.000	0.000	0.000
100	B	101	LEU	0	0.016	-0.001	31.142	0.002	0.002	0.000	0.000	0.000	0.000
101	B	102	ALA	0	-0.042	-0.013	35.055	0.003	0.003	0.000	0.000	0.000	0.000
102	B	103	THR	0	-0.043	-0.018	38.077	0.004	0.004	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.007	-0.018	33.672	0.004	0.004	0.000	0.000	0.000	0.000
104	B	105	GLY	0	-0.003	0.030	34.554	0.004	0.004	0.000	0.000	0.000	0.000
105	B	106	GLN	0	0.014	-0.017	32.157	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.057	0.034	28.667	-0.006	-0.006	0.000	0.000	0.000	0.000
107	B	108	SER	0	-0.053	-0.027	28.263	0.001	0.001	0.000	0.000	0.000	0.000
108	B	109	CYS	0	-0.118	-0.058	27.264	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	110	THR	0	-0.004	0.003	22.914	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	111	THR	0	0.015	0.000	22.805	0.012	0.012	0.000	0.000	0.000	0.000
111	B	112	TRP	0	-0.060	0.000	22.538	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	113	SER	0	-0.001	-0.024	23.003	-0.016	-0.016	0.000	0.000	0.000	0.000
113	B	114	GLU	-1	-0.859	-0.928	24.334	-0.148	-0.148	0.000	0.000	0.000	0.000
114	B	115	TYR	0	-0.011	-0.008	24.694	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	116	TYR	0	-0.022	-0.029	25.978	0.020	0.020	0.000	0.000	0.000	0.000
116	B	117	PRO	0	0.013	0.009	29.230	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	118	ALA	0	0.009	0.011	31.457	0.004	0.004	0.000	0.000	0.000	0.000
118	B	119	TYR	0	-0.003	0.018	25.108	0.005	0.005	0.000	0.000	0.000	0.000
119	B	120	PRO	0	-0.037	-0.031	29.307	0.000	0.000	0.000	0.000	0.000	0.000
120	B	121	SER	0	-0.038	-0.020	30.283	0.004	0.004	0.000	0.000	0.000	0.000
121	B	122	THR	0	0.027	-0.008	31.320	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	123	ALA	0	-0.053	-0.017	33.119	0.002	0.002	0.000	0.000	0.000	0.000
123	B	124	GLY	0	0.032	0.008	34.789	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.056	-0.014	29.795	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	126	THR	0	-0.013	0.005	29.809	0.008	0.008	0.000	0.000	0.000	0.000
126	B	127	LEU	0	-0.032	-0.027	27.486	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	128	SER	0	-0.024	-0.024	27.775	0.010	0.010	0.000	0.000	0.000	0.000
128	B	129	LEU	0	0.002	-0.005	27.171	-0.010	-0.010	0.000	0.000	0.000	0.000
129	B	130	SER	0	0.071	0.040	25.518	0.011	0.011	0.000	0.000	0.000	0.000
130	B	132	PHE	0	0.039	0.002	25.445	0.002	0.002	0.000	0.000	0.000	0.000
131	B	133	ASP	-1	-0.856	-0.938	30.201	-0.018	-0.018	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.036	-0.025	30.691	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	135	ASP	-1	-0.883	-0.932	29.602	0.016	0.016	0.000	0.000	0.000	0.000
134	B	136	GLY	0	0.016	0.013	29.655	0.002	0.002	0.000	0.000	0.000	0.000
135	B	137	TYR	0	-0.058	-0.062	20.046	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	138	SER	0	0.018	0.002	23.737	0.012	0.012	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.001	-0.009	17.792	-0.007	-0.007	0.000	0.000	0.000	0.000
138	B	140	THR	0	0.049	0.008	17.423	-0.019	-0.019	0.000	0.000	0.000	0.000
139	B	141	GLY	0	0.048	0.025	19.716	0.008	0.008	0.000	0.000	0.000	0.000
140	B	142	PHE	0	-0.016	0.004	23.122	-0.013	-0.013	0.000	0.000	0.000	0.000
141	B	143	TYR	0	-0.080	-0.071	23.294	0.008	0.008	0.000	0.000	0.000	0.000
142	B	144	ARG	1	0.837	0.912	27.792	0.006	0.006	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.103	0.061	30.981	0.004	0.004	0.000	0.000	0.000	0.000
144	B	146	SER	0	-0.081	-0.037	29.779	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	147	ALA	0	0.004	-0.013	31.174	0.003	0.003	0.000	0.000	0.000	0.000
146	B	148	HIS	0	-0.010	0.034	30.446	-0.011	-0.011	0.000	0.000	0.000	0.000
147	B	149	LEU	0	-0.031	-0.017	31.647	0.006	0.006	0.000	0.000	0.000	0.000
148	B	150	ALA	0	0.034	0.022	31.858	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	151	PHE	0	0.000	-0.018	32.373	0.008	0.008	0.000	0.000	0.000	0.000
150	B	152	THR	0	0.058	0.018	33.553	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.816	-0.891	35.128	-0.083	-0.083	0.000	0.000	0.000	0.000
152	B	154	GLY	0	-0.010	0.007	34.816	0.004	0.004	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.040	-0.024	35.810	0.004	0.004	0.000	0.000	0.000	0.000
154	B	156	LEU	0	-0.042	-0.009	35.768	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	157	GLN	0	-0.019	-0.029	37.349	0.006	0.006	0.000	0.000	0.000	0.000
156	B	158	GLY	0	0.003	-0.002	37.581	0.004	0.004	0.000	0.000	0.000	0.000
157	B	159	LYS	1	0.785	0.886	36.299	0.037	0.037	0.000	0.000	0.000	0.000
158	B	160	ARG	1	0.927	0.969	34.936	0.054	0.054	0.000	0.000	0.000	0.000
159	B	161	GLN	0	0.033	0.009	34.737	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	162	TRP	0	0.001	-0.016	31.878	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	163	ASP	-1	-0.802	-0.901	33.710	-0.014	-0.014	0.000	0.000	0.000	0.000
162	B	164	LEU	0	-0.032	0.012	34.083	0.002	0.002	0.000	0.000	0.000	0.000
163	B	165	VAL	0	-0.001	0.012	36.706	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ALA)