FMO DATABASE

FMODB ID: 9GRG2

Calculation Name: 3BK6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BK6

Chain ID: A

ChEMBL ID:

UniProt ID: O59180

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptH
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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1410730.112084
FMO2-HF: Nuclear repulsion	1343247.232798
FMO2-HF: Total energy	-67482.879287
FMO2-MP2: Total energy	-67679.190409

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:55:MET)

Summations of interaction energy for fragment #1(A:55:MET)

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.
-1.182	2.689	0.203	-1.549	-2.526	-0.002

Interaction energy analysis for fragmet #1(A:55:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.002

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	57	PHE	0	-0.010	-0.006	3.209	-1.593	2.230	0.204	-1.547	-2.481	-0.002
4	A	58	GLU	-1	-0.926	-0.969	5.282	-0.202	-0.154	-0.001	-0.002	-0.045	0.000
5	A	59	LYS	1	0.902	0.955	8.730	0.480	0.480	0.000	0.000	0.000	0.000
6	A	60	ALA	0	0.061	0.039	11.974	0.034	0.034	0.000	0.000	0.000	0.000
7	A	61	VAL	0	-0.007	-0.001	13.100	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	62	ILE	0	0.007	-0.006	15.951	0.038	0.038	0.000	0.000	0.000	0.000
9	A	63	VAL	0	0.021	0.011	18.552	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	64	ASP	-1	-0.830	-0.888	21.992	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	65	LEU	0	-0.031	-0.011	23.003	0.002	0.002	0.000	0.000	0.000	0.000
12	A	66	ARG	1	0.904	0.927	25.156	0.015	0.015	0.000	0.000	0.000	0.000
13	A	67	THR	0	-0.040	-0.022	25.723	0.004	0.004	0.000	0.000	0.000	0.000
14	A	68	GLN	0	-0.048	-0.020	20.828	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	69	VAL	0	0.013	0.002	25.331	0.007	0.007	0.000	0.000	0.000	0.000
16	A	70	LEU	0	-0.050	-0.022	25.217	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	71	ASP	-1	-0.909	-0.950	26.901	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	72	VAL	0	-0.043	-0.032	28.556	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	73	PRO	0	-0.029	-0.005	28.986	0.001	0.001	0.000	0.000	0.000	0.000
20	A	74	VAL	0	0.042	0.004	31.584	0.007	0.007	0.000	0.000	0.000	0.000
21	A	75	GLN	0	-0.037	-0.010	34.692	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	76	GLU	-1	-0.884	-0.938	37.329	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	77	THR	0	-0.073	-0.054	40.626	0.001	0.001	0.000	0.000	0.000	0.000
24	A	78	ILE	0	0.027	0.011	42.935	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	79	THR	0	0.008	0.027	46.574	0.001	0.001	0.000	0.000	0.000	0.000
26	A	80	LYS	1	0.977	0.976	48.293	0.025	0.025	0.000	0.000	0.000	0.000
27	A	81	ASP	-1	-0.919	-0.957	50.680	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	82	ASN	0	-0.025	0.013	51.490	0.000	0.000	0.000	0.000	0.000	0.000
29	A	83	VAL	0	-0.043	-0.011	49.472	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	84	PRO	0	-0.028	0.001	46.826	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	85	VAL	0	0.027	0.004	43.759	0.001	0.001	0.000	0.000	0.000	0.000
32	A	86	ARG	1	0.861	0.916	39.805	0.078	0.078	0.000	0.000	0.000	0.000
33	A	87	VAL	0	0.025	0.018	39.608	0.002	0.002	0.000	0.000	0.000	0.000
34	A	88	ASN	0	0.053	0.044	34.591	0.002	0.002	0.000	0.000	0.000	0.000
35	A	89	ALA	0	0.006	-0.005	34.266	0.006	0.006	0.000	0.000	0.000	0.000
36	A	90	VAL	0	-0.025	0.017	31.244	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	91	VAL	0	0.007	0.008	29.502	0.009	0.009	0.000	0.000	0.000	0.000
38	A	92	TYR	0	-0.020	-0.010	29.578	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	93	PHE	0	0.059	0.009	23.366	0.009	0.009	0.000	0.000	0.000	0.000
40	A	94	ARG	1	0.981	0.991	25.923	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	95	VAL	0	0.026	0.025	21.167	0.001	0.001	0.000	0.000	0.000	0.000
42	A	96	VAL	0	-0.066	-0.036	24.307	0.010	0.010	0.000	0.000	0.000	0.000
43	A	97	ASP	-1	-0.830	-0.937	24.345	0.109	0.109	0.000	0.000	0.000	0.000
44	A	98	PRO	0	0.008	-0.009	19.389	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	99	VAL	0	0.033	0.025	19.766	0.003	0.003	0.000	0.000	0.000	0.000
46	A	100	LYS	1	0.937	0.977	21.106	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	101	ALA	0	0.021	0.018	20.652	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	102	VAL	0	-0.083	-0.043	15.676	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	103	THR	0	-0.029	-0.026	18.605	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	104	GLN	0	-0.075	-0.015	20.797	0.004	0.004	0.000	0.000	0.000	0.000
51	A	105	VAL	0	-0.012	0.004	21.879	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	106	LYS	1	0.949	0.991	16.333	0.175	0.175	0.000	0.000	0.000	0.000
53	A	107	ASN	0	0.068	0.006	17.971	0.015	0.015	0.000	0.000	0.000	0.000
54	A	108	TYR	0	0.104	0.048	18.097	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	109	ILE	0	0.020	0.043	19.520	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	110	MET	0	-0.020	-0.022	20.791	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	111	ALA	0	-0.021	0.001	23.118	0.006	0.006	0.000	0.000	0.000	0.000
58	A	112	THR	0	0.031	-0.004	25.048	0.008	0.008	0.000	0.000	0.000	0.000
59	A	113	SER	0	-0.003	-0.004	25.531	0.002	0.002	0.000	0.000	0.000	0.000
60	A	114	GLN	0	-0.005	-0.015	27.181	0.009	0.009	0.000	0.000	0.000	0.000
61	A	115	ILE	0	0.031	0.029	29.186	0.002	0.002	0.000	0.000	0.000	0.000
62	A	116	SER	0	0.000	0.021	30.381	0.006	0.006	0.000	0.000	0.000	0.000
63	A	117	GLN	0	0.039	0.018	29.053	0.004	0.004	0.000	0.000	0.000	0.000
64	A	118	THR	0	-0.062	-0.022	33.328	0.004	0.004	0.000	0.000	0.000	0.000
65	A	119	THR	0	-0.001	-0.028	34.957	0.005	0.005	0.000	0.000	0.000	0.000
66	A	120	LEU	0	0.023	0.026	36.302	0.003	0.003	0.000	0.000	0.000	0.000
67	A	121	ARG	1	0.915	0.952	35.406	0.071	0.071	0.000	0.000	0.000	0.000
68	A	122	SER	0	-0.041	-0.028	39.303	0.003	0.003	0.000	0.000	0.000	0.000
69	A	123	VAL	0	0.013	-0.002	40.811	0.002	0.002	0.000	0.000	0.000	0.000
70	A	124	ILE	0	-0.017	-0.009	40.824	0.002	0.002	0.000	0.000	0.000	0.000
71	A	125	GLY	0	0.038	0.022	43.671	0.001	0.001	0.000	0.000	0.000	0.000
72	A	126	GLN	0	-0.140	-0.064	44.294	0.004	0.004	0.000	0.000	0.000	0.000
73	A	127	ALA	0	0.040	0.028	46.743	0.002	0.002	0.000	0.000	0.000	0.000
74	A	128	HIS	0	-0.009	-0.023	48.525	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	129	LEU	0	-0.027	-0.024	49.232	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	130	ASP	-1	-0.907	-0.982	49.979	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	131	GLU	-1	-0.826	-0.912	48.727	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	132	LEU	0	-0.042	-0.025	44.299	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	133	LEU	0	-0.083	-0.052	46.414	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	134	SER	0	-0.011	0.002	48.886	0.000	0.000	0.000	0.000	0.000	0.000
81	A	135	GLU	-1	-0.946	-0.959	48.994	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	136	ARG	1	0.907	0.965	41.562	0.047	0.047	0.000	0.000	0.000	0.000
83	A	137	ASP	-1	-0.886	-0.950	44.377	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	138	LYS	1	0.942	0.974	44.472	0.020	0.020	0.000	0.000	0.000	0.000
85	A	139	LEU	0	0.108	0.054	42.687	0.000	0.000	0.000	0.000	0.000	0.000
86	A	140	ASN	0	0.028	0.014	39.705	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	141	MET	0	-0.016	0.013	39.784	0.001	0.001	0.000	0.000	0.000	0.000
88	A	142	GLN	0	-0.009	-0.022	40.977	0.002	0.002	0.000	0.000	0.000	0.000
89	A	143	LEU	0	0.001	-0.006	37.515	0.000	0.000	0.000	0.000	0.000	0.000
90	A	144	GLN	0	-0.102	-0.049	35.733	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	145	ARG	1	0.982	0.993	36.575	0.007	0.007	0.000	0.000	0.000	0.000
92	A	146	ILE	0	-0.029	-0.015	36.968	0.003	0.003	0.000	0.000	0.000	0.000
93	A	147	ILE	0	0.016	0.004	32.149	0.001	0.001	0.000	0.000	0.000	0.000
94	A	148	ASP	-1	-0.811	-0.934	32.762	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	149	GLU	-1	-0.939	-0.942	32.984	0.006	0.006	0.000	0.000	0.000	0.000
96	A	150	ALA	0	-0.036	-0.021	32.909	0.003	0.003	0.000	0.000	0.000	0.000
97	A	151	THR	0	0.007	-0.006	29.309	0.000	0.000	0.000	0.000	0.000	0.000
98	A	152	ASH	0	-0.112	-0.053	28.755	0.006	0.006	0.000	0.000	0.000	0.000
99	A	153	PRO	0	-0.049	-0.016	28.931	0.011	0.011	0.000	0.000	0.000	0.000
100	A	154	TRP	0	0.041	-0.008	24.493	0.004	0.004	0.000	0.000	0.000	0.000
101	A	155	GLY	0	0.004	0.014	24.519	0.005	0.005	0.000	0.000	0.000	0.000
102	A	156	ILE	0	-0.041	-0.014	23.611	0.005	0.005	0.000	0.000	0.000	0.000
103	A	157	LYS	1	0.984	1.000	27.206	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	158	VAL	0	-0.049	-0.026	29.909	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	159	THR	0	-0.067	-0.024	31.718	0.005	0.005	0.000	0.000	0.000	0.000
106	A	160	ALA	0	0.029	-0.006	33.619	0.002	0.002	0.000	0.000	0.000	0.000
107	A	161	VAL	0	-0.008	-0.007	33.525	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	162	GLU	-1	-0.900	-0.943	35.650	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	163	ILE	0	0.023	-0.013	36.609	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	164	LYS	1	0.901	0.959	32.624	0.099	0.099	0.000	0.000	0.000	0.000
111	A	165	ASP	-1	-0.929	-0.954	38.032	-0.073	-0.073	0.000	0.000	0.000	0.000
112	A	166	VAL	0	-0.025	-0.030	40.148	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	167	GLU	-1	-0.961	-0.966	40.986	-0.079	-0.079	0.000	0.000	0.000	0.000
114	A	168	LEU	0	0.038	-0.004	44.403	0.001	0.001	0.000	0.000	0.000	0.000
115	A	169	PRO	0	0.017	0.007	47.679	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	170	ALA	0	0.057	0.034	49.466	0.002	0.002	0.000	0.000	0.000	0.000
117	A	171	GLY	0	-0.041	-0.021	51.012	0.001	0.001	0.000	0.000	0.000	0.000
118	A	172	MET	0	0.036	0.008	52.539	0.002	0.002	0.000	0.000	0.000	0.000
119	A	173	GLN	0	0.084	0.037	50.657	0.000	0.000	0.000	0.000	0.000	0.000
120	A	174	LYS	1	0.948	0.978	53.475	0.049	0.049	0.000	0.000	0.000	0.000
121	A	175	ALA	0	-0.029	0.002	56.606	0.002	0.002	0.000	0.000	0.000	0.000
122	A	176	MET	0	0.016	-0.009	52.693	0.001	0.001	0.000	0.000	0.000	0.000
123	A	177	ALA	0	-0.005	0.020	56.571	0.001	0.001	0.000	0.000	0.000	0.000
124	A	178	ARG	1	1.008	0.979	58.271	0.036	0.036	0.000	0.000	0.000	0.000
125	A	179	GLN	0	-0.030	-0.019	61.292	0.000	0.000	0.000	0.000	0.000	0.000
126	A	180	ALA	0	0.031	0.031	59.751	0.001	0.001	0.000	0.000	0.000	0.000
127	A	181	GLU	-1	-0.959	-0.978	61.761	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	182	ALA	0	-0.014	-0.010	63.572	0.001	0.001	0.000	0.000	0.000	0.000
129	A	183	GLU	-1	-0.937	-0.980	64.076	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	184	ARG	1	0.951	0.979	63.700	0.024	0.024	0.000	0.000	0.000	0.000
131	A	185	GLU	-1	-0.948	-0.975	65.640	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	186	ARG	1	0.927	0.971	69.178	0.021	0.021	0.000	0.000	0.000	0.000
133	A	187	ARG	1	1.015	1.014	63.738	0.020	0.020	0.000	0.000	0.000	0.000
134	A	188	ALA	0	0.024	0.031	69.641	0.001	0.001	0.000	0.000	0.000	0.000
135	A	189	ARG	1	0.955	0.968	71.219	0.020	0.020	0.000	0.000	0.000	0.000
136	A	190	ILE	0	0.002	0.009	71.209	0.001	0.001	0.000	0.000	0.000	0.000
137	A	191	THR	0	-0.015	-0.035	71.265	0.000	0.000	0.000	0.000	0.000	0.000
138	A	192	LEU	0	0.005	0.014	73.725	0.001	0.001	0.000	0.000	0.000	0.000
139	A	193	ALA	0	-0.002	-0.013	76.189	0.001	0.001	0.000	0.000	0.000	0.000
140	A	194	GLU	-1	-0.925	-0.947	76.464	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	195	ALA	0	0.018	0.004	76.827	0.001	0.001	0.000	0.000	0.000	0.000
142	A	196	GLU	-1	-0.923	-0.958	78.691	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	197	ARG	1	0.916	0.966	80.088	0.013	0.013	0.000	0.000	0.000	0.000
144	A	198	GLN	0	-0.023	-0.020	77.953	0.001	0.001	0.000	0.000	0.000	0.000
145	A	199	ALA	0	-0.012	0.000	82.606	0.001	0.001	0.000	0.000	0.000	0.000
146	A	200	ALA	0	-0.012	-0.024	84.208	0.000	0.000	0.000	0.000	0.000	0.000
147	A	201	GLU	-1	-0.954	-0.968	85.689	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	202	LYS	1	0.897	0.935	84.581	0.008	0.008	0.000	0.000	0.000	0.000
149	A	203	LEU	0	-0.048	-0.018	87.380	0.000	0.000	0.000	0.000	0.000	0.000
150	A	204	ARG	1	0.954	0.971	89.703	0.009	0.009	0.000	0.000	0.000	0.000
151	A	205	GLU	-1	-0.855	-0.914	89.125	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	206	ALA	0	-0.007	-0.010	91.097	0.000	0.000	0.000	0.000	0.000	0.000
153	A	207	ALA	0	-0.042	-0.031	92.946	0.000	0.000	0.000	0.000	0.000	0.000
154	A	208	GLU	-1	-0.907	-0.948	95.478	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	209	ILE	0	-0.043	-0.014	93.124	0.000	0.000	0.000	0.000	0.000	0.000
156	A	210	ILE	0	-0.058	-0.035	96.730	0.000	0.000	0.000	0.000	0.000	0.000
157	A	211	SER	0	-0.015	-0.010	98.463	0.000	0.000	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-0.986	-0.984	100.622	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	213	HIS	0	-0.019	-0.001	99.432	0.000	0.000	0.000	0.000	0.000	0.000
160	A	214	PRO	0	0.051	0.034	100.985	0.000	0.000	0.000	0.000	0.000	0.000
161	A	215	MET	0	-0.025	-0.027	101.714	0.000	0.000	0.000	0.000	0.000	0.000
162	A	216	ALA	0	0.025	0.022	97.264	0.000	0.000	0.000	0.000	0.000	0.000
163	A	217	LEU	0	-0.025	-0.017	94.499	0.000	0.000	0.000	0.000	0.000	0.000
164	A	218	GLN	0	-0.003	0.035	97.614	0.000	0.000	0.000	0.000	0.000	0.000
165	A	219	LEU	0	0.024	-0.010	98.606	0.000	0.000	0.000	0.000	0.000	0.000
166	A	220	ARG	1	0.981	0.998	91.606	0.006	0.006	0.000	0.000	0.000	0.000
167	A	221	THR	0	-0.043	-0.053	94.791	0.000	0.000	0.000	0.000	0.000	0.000
168	A	222	LEU	0	-0.052	-0.025	96.605	0.000	0.000	0.000	0.000	0.000	0.000
169	A	223	GLN	0	-0.033	-0.009	94.409	0.000	0.000	0.000	0.000	0.000	0.000
170	A	224	THR	0	-0.025	0.004	93.060	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:MET)