FMO DATABASE

FMODB ID: M3L3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1411615.88934
FMO2-HF: Nuclear repulsion	1344130.876504
FMO2-HF: Total energy	-67485.012836
FMO2-MP2: Total energy	-67681.138584

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.
-1.336	2.778	0.21	-1.711	-2.613	-0.003

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 : -0.003 / q_NPA : -0.006

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	-0.013	-0.007	3.033	-1.928	2.152	0.211	-1.708	-2.583	-0.003
4	A	58	GLU	-1	-0.924	-0.968	5.193	0.034	0.068	-0.001	-0.003	-0.030	0.000
5	A	59	LYS	1	0.902	0.953	8.782	0.474	0.474	0.000	0.000	0.000	0.000
6	A	60	ALA	0	0.055	0.037	11.863	0.050	0.050	0.000	0.000	0.000	0.000
7	A	61	VAL	0	-0.006	-0.005	12.990	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	62	ILE	0	0.001	-0.004	15.878	0.039	0.039	0.000	0.000	0.000	0.000
9	A	63	VAL	0	-0.002	-0.002	18.446	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	64	ASP	-1	-0.782	-0.846	21.908	0.002	0.002	0.000	0.000	0.000	0.000
11	A	65	LEU	0	-0.039	-0.022	23.036	0.002	0.002	0.000	0.000	0.000	0.000
12	A	66	ARG	1	0.929	0.943	25.102	0.023	0.023	0.000	0.000	0.000	0.000
13	A	67	THR	0	-0.026	-0.020	25.658	0.005	0.005	0.000	0.000	0.000	0.000
14	A	68	GLN	0	-0.019	-0.002	20.726	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	69	VAL	0	-0.002	-0.011	25.261	0.007	0.007	0.000	0.000	0.000	0.000
16	A	70	LEU	0	-0.039	-0.010	24.499	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	71	ASP	-1	-0.826	-0.904	26.821	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	72	VAL	0	-0.045	-0.017	28.546	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	73	PRO	0	-0.025	-0.007	29.137	0.000	0.000	0.000	0.000	0.000	0.000
20	A	74	VAL	0	0.031	0.002	31.661	0.007	0.007	0.000	0.000	0.000	0.000
21	A	75	GLN	0	-0.056	-0.022	35.213	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	76	GLU	-1	-0.836	-0.886	37.539	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	77	THR	0	-0.060	-0.050	40.869	0.001	0.001	0.000	0.000	0.000	0.000
24	A	78	ILE	0	0.012	0.001	43.245	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	79	THR	0	-0.008	0.017	46.901	0.001	0.001	0.000	0.000	0.000	0.000
26	A	80	LYS	1	0.797	0.883	48.555	0.022	0.022	0.000	0.000	0.000	0.000
27	A	81	ASP	-1	-0.837	-0.929	51.013	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	82	ASN	0	-0.147	-0.038	51.781	0.000	0.000	0.000	0.000	0.000	0.000
29	A	83	VAL	0	-0.013	-0.002	49.794	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	84	PRO	0	-0.016	0.006	46.946	0.000	0.000	0.000	0.000	0.000	0.000
31	A	85	VAL	0	-0.003	-0.010	44.035	0.000	0.000	0.000	0.000	0.000	0.000
32	A	86	ARG	1	0.843	0.889	40.138	0.072	0.072	0.000	0.000	0.000	0.000
33	A	87	VAL	0	0.031	0.016	39.312	0.002	0.002	0.000	0.000	0.000	0.000
34	A	88	ASN	0	0.015	0.028	34.541	0.002	0.002	0.000	0.000	0.000	0.000
35	A	89	ALA	0	0.023	-0.001	34.226	0.006	0.006	0.000	0.000	0.000	0.000
36	A	90	VAL	0	-0.008	0.011	30.924	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	91	VAL	0	-0.003	0.005	29.529	0.009	0.009	0.000	0.000	0.000	0.000
38	A	92	TYR	0	-0.069	-0.054	29.493	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	93	PHE	0	0.049	0.003	23.174	0.009	0.009	0.000	0.000	0.000	0.000
40	A	94	ARG	1	0.923	0.969	25.816	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	95	VAL	0	0.021	0.000	21.244	0.003	0.003	0.000	0.000	0.000	0.000
42	A	96	VAL	0	-0.059	-0.033	24.321	0.008	0.008	0.000	0.000	0.000	0.000
43	A	97	ASP	-1	-0.824	-0.910	24.757	0.131	0.131	0.000	0.000	0.000	0.000
44	A	98	PRO	0	0.019	0.005	19.240	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	99	VAL	0	0.046	0.034	20.063	0.010	0.010	0.000	0.000	0.000	0.000
46	A	100	LYS	1	0.899	0.943	21.359	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	101	ALA	0	0.018	0.023	21.004	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	102	VAL	0	-0.076	-0.043	16.147	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	103	THR	0	-0.049	-0.041	18.900	0.003	0.003	0.000	0.000	0.000	0.000
50	A	104	GLN	0	-0.061	-0.019	21.039	0.004	0.004	0.000	0.000	0.000	0.000
51	A	105	VAL	0	-0.013	0.003	22.118	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	106	LYS	1	0.951	0.994	15.411	0.088	0.088	0.000	0.000	0.000	0.000
53	A	107	ASN	0	0.054	-0.010	18.289	0.020	0.020	0.000	0.000	0.000	0.000
54	A	108	TYR	0	0.098	0.044	18.190	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	109	ILE	0	0.015	0.038	19.346	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	110	MET	0	-0.020	-0.012	20.618	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	111	ALA	0	-0.003	0.001	23.510	0.003	0.003	0.000	0.000	0.000	0.000
58	A	112	THR	0	0.060	0.017	25.457	0.003	0.003	0.000	0.000	0.000	0.000
59	A	113	SER	0	-0.003	0.023	25.843	0.000	0.000	0.000	0.000	0.000	0.000
60	A	114	GLN	0	0.009	-0.010	27.357	0.007	0.007	0.000	0.000	0.000	0.000
61	A	115	ILE	0	0.010	0.017	29.579	0.001	0.001	0.000	0.000	0.000	0.000
62	A	116	SER	0	0.000	-0.007	30.281	0.004	0.004	0.000	0.000	0.000	0.000
63	A	117	GLN	0	-0.001	0.008	29.462	0.002	0.002	0.000	0.000	0.000	0.000
64	A	118	THR	0	-0.043	-0.015	33.503	0.003	0.003	0.000	0.000	0.000	0.000
65	A	119	THR	0	0.004	-0.014	35.451	0.004	0.004	0.000	0.000	0.000	0.000
66	A	120	LEU	0	0.022	0.027	36.297	0.002	0.002	0.000	0.000	0.000	0.000
67	A	121	ARG	1	0.930	0.952	35.668	0.059	0.059	0.000	0.000	0.000	0.000
68	A	122	SER	0	-0.028	-0.017	39.702	0.002	0.002	0.000	0.000	0.000	0.000
69	A	123	VAL	0	0.019	0.004	41.134	0.002	0.002	0.000	0.000	0.000	0.000
70	A	124	ILE	0	-0.019	-0.005	40.985	0.001	0.001	0.000	0.000	0.000	0.000
71	A	125	GLY	0	0.049	0.024	44.017	0.001	0.001	0.000	0.000	0.000	0.000
72	A	126	GLN	0	-0.095	-0.050	44.428	0.004	0.004	0.000	0.000	0.000	0.000
73	A	127	ALA	0	0.025	0.027	46.907	0.002	0.002	0.000	0.000	0.000	0.000
74	A	128	HIS	0	0.041	0.005	48.772	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	129	LEU	0	0.000	-0.015	49.265	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	130	ASP	-1	-0.877	-0.945	50.021	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	131	GLU	-1	-0.779	-0.886	48.781	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	132	LEU	0	-0.018	-0.024	44.546	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	133	LEU	0	-0.081	-0.044	46.346	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	134	SER	0	-0.044	-0.027	48.809	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	135	GLU	-1	-0.877	-0.915	48.916	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	136	ARG	1	0.880	0.936	41.129	0.046	0.046	0.000	0.000	0.000	0.000
83	A	137	ASP	-1	-0.900	-0.946	44.311	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	138	LYS	1	0.886	0.930	44.401	0.018	0.018	0.000	0.000	0.000	0.000
85	A	139	LEU	0	0.054	0.034	43.065	0.001	0.001	0.000	0.000	0.000	0.000
86	A	140	ASN	0	0.041	0.019	39.823	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	141	MET	0	-0.011	0.015	39.811	0.002	0.002	0.000	0.000	0.000	0.000
88	A	142	GLN	0	-0.002	-0.021	41.075	0.002	0.002	0.000	0.000	0.000	0.000
89	A	143	LEU	0	-0.004	-0.009	37.621	0.001	0.001	0.000	0.000	0.000	0.000
90	A	144	GLN	0	-0.106	-0.051	35.720	0.000	0.000	0.000	0.000	0.000	0.000
91	A	145	ARG	1	0.856	0.912	36.745	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	146	ILE	0	-0.020	-0.012	37.531	0.003	0.003	0.000	0.000	0.000	0.000
93	A	147	ILE	0	0.018	-0.001	32.478	0.002	0.002	0.000	0.000	0.000	0.000
94	A	148	ASP	-1	-0.839	-0.935	33.066	0.011	0.011	0.000	0.000	0.000	0.000
95	A	149	GLU	-1	-0.841	-0.891	33.295	0.019	0.019	0.000	0.000	0.000	0.000
96	A	150	ALA	0	-0.043	-0.022	33.316	0.005	0.005	0.000	0.000	0.000	0.000
97	A	151	THR	0	0.004	0.004	28.493	0.000	0.000	0.000	0.000	0.000	0.000
98	A	152	ASH	0	-0.029	-0.006	29.111	0.006	0.006	0.000	0.000	0.000	0.000
99	A	153	PRO	0	-0.026	-0.007	29.516	0.012	0.012	0.000	0.000	0.000	0.000
100	A	154	TRP	0	0.021	-0.014	24.938	0.007	0.007	0.000	0.000	0.000	0.000
101	A	155	GLY	0	0.003	0.010	24.854	0.007	0.007	0.000	0.000	0.000	0.000
102	A	156	ILE	0	-0.047	-0.022	23.653	0.003	0.003	0.000	0.000	0.000	0.000
103	A	157	LYS	1	0.967	0.994	27.412	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	158	VAL	0	-0.021	-0.020	29.904	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	159	THR	0	-0.069	-0.026	31.528	0.006	0.006	0.000	0.000	0.000	0.000
106	A	160	ALA	0	0.030	0.001	33.522	0.001	0.001	0.000	0.000	0.000	0.000
107	A	161	VAL	0	-0.003	-0.010	33.464	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	162	GLU	-1	-0.888	-0.912	35.591	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	163	ILE	0	0.027	-0.005	36.531	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	164	LYS	1	0.836	0.914	32.053	0.097	0.097	0.000	0.000	0.000	0.000
111	A	165	ASP	-1	-0.875	-0.927	37.642	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	166	VAL	0	-0.035	-0.025	40.080	0.000	0.000	0.000	0.000	0.000	0.000
113	A	167	GLU	-1	-0.940	-0.963	41.171	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	168	LEU	0	0.021	-0.004	44.340	0.002	0.002	0.000	0.000	0.000	0.000
115	A	169	PRO	0	0.030	0.012	47.667	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	170	ALA	0	0.042	0.026	49.411	0.002	0.002	0.000	0.000	0.000	0.000
117	A	171	GLY	0	-0.037	-0.022	50.961	0.001	0.001	0.000	0.000	0.000	0.000
118	A	172	MET	0	0.026	0.013	52.273	0.001	0.001	0.000	0.000	0.000	0.000
119	A	173	GLN	0	0.091	0.039	50.105	0.000	0.000	0.000	0.000	0.000	0.000
120	A	174	LYS	1	0.953	0.972	53.692	0.047	0.047	0.000	0.000	0.000	0.000
121	A	175	ALA	0	-0.025	0.007	56.558	0.002	0.002	0.000	0.000	0.000	0.000
122	A	176	MET	0	0.005	-0.014	52.328	0.002	0.002	0.000	0.000	0.000	0.000
123	A	177	ALA	0	0.004	0.021	56.464	0.001	0.001	0.000	0.000	0.000	0.000
124	A	178	ARG	1	1.010	0.978	58.216	0.034	0.034	0.000	0.000	0.000	0.000
125	A	179	GLN	0	-0.030	-0.020	61.180	0.000	0.000	0.000	0.000	0.000	0.000
126	A	180	ALA	0	0.024	0.030	59.668	0.001	0.001	0.000	0.000	0.000	0.000
127	A	181	GLU	-1	-0.957	-0.980	61.696	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	182	ALA	0	-0.023	-0.012	63.515	0.001	0.001	0.000	0.000	0.000	0.000
129	A	183	GLU	-1	-0.830	-0.909	64.171	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	184	ARG	1	0.945	0.972	62.969	0.024	0.024	0.000	0.000	0.000	0.000
131	A	185	GLU	-1	-0.874	-0.924	65.574	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	186	ARG	1	0.838	0.916	69.073	0.019	0.019	0.000	0.000	0.000	0.000
133	A	187	ARG	1	1.011	1.007	63.849	0.018	0.018	0.000	0.000	0.000	0.000
134	A	188	ALA	0	0.006	0.018	69.574	0.001	0.001	0.000	0.000	0.000	0.000
135	A	189	ARG	1	0.903	0.923	71.151	0.020	0.020	0.000	0.000	0.000	0.000
136	A	190	ILE	0	0.003	0.017	71.103	0.001	0.001	0.000	0.000	0.000	0.000
137	A	191	THR	0	-0.026	-0.038	71.173	0.001	0.001	0.000	0.000	0.000	0.000
138	A	192	LEU	0	0.002	0.014	73.646	0.001	0.001	0.000	0.000	0.000	0.000
139	A	193	ALA	0	0.023	0.003	76.117	0.001	0.001	0.000	0.000	0.000	0.000
140	A	194	GLU	-1	-0.899	-0.924	76.298	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	195	ALA	0	0.022	0.005	76.651	0.001	0.001	0.000	0.000	0.000	0.000
142	A	196	GLU	-1	-0.912	-0.954	78.612	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	197	ARG	1	0.866	0.929	79.826	0.012	0.012	0.000	0.000	0.000	0.000
144	A	198	GLN	0	-0.036	-0.025	77.748	0.001	0.001	0.000	0.000	0.000	0.000
145	A	199	ALA	0	0.007	0.003	82.504	0.000	0.000	0.000	0.000	0.000	0.000
146	A	200	ALA	0	-0.011	-0.019	84.129	0.000	0.000	0.000	0.000	0.000	0.000
147	A	201	GLU	-1	-0.841	-0.898	85.961	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	202	LYS	1	0.803	0.874	84.512	0.007	0.007	0.000	0.000	0.000	0.000
149	A	203	LEU	0	-0.042	-0.014	86.984	0.000	0.000	0.000	0.000	0.000	0.000
150	A	204	ARG	1	0.798	0.882	89.623	0.007	0.007	0.000	0.000	0.000	0.000
151	A	205	GLU	-1	-0.785	-0.864	89.293	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	206	ALA	0	-0.024	-0.018	90.945	0.000	0.000	0.000	0.000	0.000	0.000
153	A	207	ALA	0	-0.038	-0.028	92.862	0.000	0.000	0.000	0.000	0.000	0.000
154	A	208	GLU	-1	-0.870	-0.930	95.394	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	209	ILE	0	-0.010	-0.003	93.137	0.000	0.000	0.000	0.000	0.000	0.000
156	A	210	ILE	0	-0.052	-0.028	96.656	0.000	0.000	0.000	0.000	0.000	0.000
157	A	211	SER	0	-0.027	-0.016	98.380	0.000	0.000	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-0.965	-0.979	100.510	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	213	HIS	0	-0.028	-0.007	99.848	0.000	0.000	0.000	0.000	0.000	0.000
160	A	214	PRO	0	0.049	0.033	100.899	0.000	0.000	0.000	0.000	0.000	0.000
161	A	215	MET	0	-0.038	-0.029	101.634	0.000	0.000	0.000	0.000	0.000	0.000
162	A	216	ALA	0	0.034	0.024	97.179	0.000	0.000	0.000	0.000	0.000	0.000
163	A	217	LEU	0	-0.026	-0.017	94.613	0.000	0.000	0.000	0.000	0.000	0.000
164	A	218	GLN	0	-0.022	0.007	97.536	0.000	0.000	0.000	0.000	0.000	0.000
165	A	219	LEU	0	0.033	-0.004	98.582	0.000	0.000	0.000	0.000	0.000	0.000
166	A	220	ARG	1	0.967	0.988	91.240	0.005	0.005	0.000	0.000	0.000	0.000
167	A	221	THR	0	-0.023	-0.027	94.715	0.000	0.000	0.000	0.000	0.000	0.000
168	A	222	LEU	0	-0.052	-0.018	96.533	0.000	0.000	0.000	0.000	0.000	0.000
169	A	223	GLN	0	-0.037	-0.012	94.309	0.000	0.000	0.000	0.000	0.000	0.000
170	A	224	THR	0	-0.018	0.008	92.363	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)