FMO DATABASE

FMODB ID: LJLM9

Calculation Name: 4BI8-B-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BI8

Chain ID: B

ChEMBL ID:

UniProt ID: S4S1W3

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	162
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1649784.058397
FMO2-HF: Nuclear repulsion	1586038.93642
FMO2-HF: Total energy	-63745.121977
FMO2-MP2: Total energy	-63931.080375

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:MET )

Summations of interaction energy for fragment #1(B:1: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.
-8.091	-5.879	2.854	-1.913	-3.151	-0.014

Interaction energy analysis for fragmet #1(B:1: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 : -0.018

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	PRO	0	0.032	0.038	2.363	-4.338	-3.029	2.686	-1.590	-2.405	-0.015
4	B	4	LEU	0	0.052	0.011	5.058	0.791	0.939	0.000	-0.011	-0.136	0.000
5	B	5	TYR	0	-0.030	-0.039	7.007	0.136	0.136	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.903	0.947	10.321	0.821	0.821	0.000	0.000	0.000	0.000
7	B	7	GLN	0	0.073	0.059	8.795	0.182	0.182	0.000	0.000	0.000	0.000
8	B	8	LEU	0	0.020	0.028	9.586	0.187	0.187	0.000	0.000	0.000	0.000
9	B	9	LYS	1	0.836	0.889	11.460	0.777	0.777	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.074	-0.047	13.570	0.098	0.098	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.031	-0.021	12.622	0.040	0.040	0.000	0.000	0.000	0.000
12	B	12	HIS	0	-0.005	0.014	14.764	0.053	0.053	0.000	0.000	0.000	0.000
13	B	13	TYR	0	-0.039	-0.048	16.751	0.009	0.009	0.000	0.000	0.000	0.000
14	B	14	SER	0	0.026	-0.007	20.396	0.042	0.042	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.032	-0.051	22.567	0.017	0.017	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.840	-0.894	25.390	-0.204	-0.204	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.003	-0.030	27.567	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.070	-0.035	29.670	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	19	SER	0	0.016	0.021	23.664	-0.015	-0.015	0.000	0.000	0.000	0.000
20	B	20	PRO	0	0.011	-0.008	24.016	0.001	0.001	0.000	0.000	0.000	0.000
21	B	21	GLY	0	-0.008	-0.003	22.387	-0.016	-0.016	0.000	0.000	0.000	0.000
22	B	22	TYR	0	-0.077	-0.016	22.961	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.033	0.021	23.282	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.077	0.046	25.666	0.006	0.006	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.022	-0.012	26.367	-0.009	-0.009	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.900	-0.946	27.097	-0.137	-0.137	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.031	0.015	26.787	0.001	0.001	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.029	-0.011	21.559	-0.013	-0.013	0.000	0.000	0.000	0.000
29	B	29	TYR	0	-0.027	-0.050	23.222	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.059	0.045	25.335	0.008	0.008	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.805	-0.864	19.444	-0.390	-0.390	0.000	0.000	0.000	0.000
32	B	32	ILE	0	-0.034	-0.015	19.674	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.063	-0.044	22.533	0.025	0.025	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.090	-0.083	23.749	0.028	0.028	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.881	-0.936	27.824	-0.100	-0.100	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.018	-0.005	29.333	0.007	0.007	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.815	-0.913	30.956	-0.086	-0.086	0.000	0.000	0.000	0.000
38	B	38	THR	0	-0.047	-0.026	32.774	0.010	0.010	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.050	-0.024	27.148	0.009	0.009	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.010	-0.009	31.518	0.008	0.008	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.944	0.978	33.605	0.065	0.065	0.000	0.000	0.000	0.000
42	B	42	GLN	0	-0.064	-0.011	30.802	0.004	0.004	0.000	0.000	0.000	0.000
43	B	43	ASN	0	-0.010	-0.014	31.283	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	PRO	0	0.110	0.050	32.110	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.042	0.025	30.305	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	46	TYR	0	-0.048	-0.020	25.741	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.041	0.029	27.686	-0.018	-0.018	0.000	0.000	0.000	0.000
48	B	48	ASN	0	-0.034	-0.012	26.869	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.046	0.034	23.540	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	50	CYS	0	-0.012	0.027	21.269	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.062	0.027	18.603	-0.041	-0.041	0.000	0.000	0.000	0.000
52	B	52	VAL	0	0.013	0.017	17.893	-0.012	-0.012	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.788	0.861	18.079	0.248	0.248	0.000	0.000	0.000	0.000
54	B	54	MET	0	-0.006	0.008	13.889	-0.114	-0.114	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.009	-0.013	13.582	-0.055	-0.055	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.004	-0.003	13.255	-0.043	-0.043	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.034	0.024	13.114	-0.080	-0.080	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.017	-0.005	8.911	-0.259	-0.259	0.000	0.000	0.000	0.000
59	B	59	LEU	0	-0.026	-0.009	8.656	-0.193	-0.193	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.822	0.912	10.083	0.458	0.458	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.067	-0.032	6.992	-0.195	-0.195	0.000	0.000	0.000	0.000
62	B	62	GLY	0	-0.020	-0.001	5.592	-1.052	-1.052	0.000	0.000	0.000	0.000
63	B	63	ILE	0	-0.030	-0.007	4.733	0.484	0.606	0.000	-0.014	-0.108	0.000
64	B	64	SER	0	-0.072	-0.037	6.164	0.107	0.107	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.019	-0.015	8.634	0.166	0.166	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.919	0.944	11.873	-0.544	-0.544	0.000	0.000	0.000	0.000
67	B	67	GLY	0	0.067	0.038	15.603	-0.022	-0.022	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.847	0.904	18.025	-0.024	-0.024	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.006	0.010	21.007	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	PRO	0	0.019	0.032	20.690	-0.014	-0.014	0.000	0.000	0.000	0.000
71	B	71	ILE	0	0.026	0.037	17.090	-0.016	-0.016	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.963	0.978	21.189	0.071	0.071	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.910	0.953	23.115	0.182	0.182	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.048	0.029	21.385	-0.014	-0.014	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.009	-0.002	16.842	0.024	0.024	0.000	0.000	0.000	0.000
76	B	76	TYR	0	0.047	0.021	12.284	0.019	0.019	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.981	0.998	16.939	0.141	0.141	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.021	-0.001	19.117	0.003	0.003	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.918	0.969	11.858	-0.014	-0.014	0.000	0.000	0.000	0.000
80	B	80	THR	0	-0.005	-0.010	15.936	0.003	0.003	0.000	0.000	0.000	0.000
81	B	81	ILE	0	0.033	0.016	16.021	-0.023	-0.023	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.783	-0.899	17.222	0.083	0.083	0.000	0.000	0.000	0.000
83	B	83	PRO	0	-0.017	-0.008	18.830	-0.030	-0.030	0.000	0.000	0.000	0.000
84	B	84	GLY	0	0.020	0.015	21.486	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	85	ALA	0	0.045	0.009	20.125	0.014	0.014	0.000	0.000	0.000	0.000
86	B	86	LYS	1	0.897	0.943	19.576	-0.088	-0.088	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.013	0.002	19.777	0.027	0.027	0.000	0.000	0.000	0.000
88	B	88	LEU	0	0.025	0.013	13.691	0.054	0.054	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.024	0.016	15.256	0.039	0.039	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.823	-0.928	15.600	0.203	0.203	0.000	0.000	0.000	0.000
91	B	91	GLN	0	-0.034	-0.010	14.050	0.162	0.162	0.000	0.000	0.000	0.000
92	B	92	LEU	0	0.016	0.011	10.067	0.153	0.153	0.000	0.000	0.000	0.000
93	B	93	HIS	0	0.015	0.060	11.169	0.132	0.132	0.000	0.000	0.000	0.000
94	B	94	ARG	1	0.918	0.949	13.399	-0.202	-0.202	0.000	0.000	0.000	0.000
95	B	95	SER	0	-0.066	-0.026	11.804	0.019	0.019	0.000	0.000	0.000	0.000
96	B	96	SER	0	0.005	-0.020	8.213	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	97	SER	0	0.006	0.003	2.808	-2.097	-1.507	0.168	-0.287	-0.471	0.001
98	B	98	PHE	0	0.023	-0.012	4.664	-0.708	-0.665	0.000	-0.011	-0.031	0.000
99	B	99	GLY	0	-0.019	0.006	7.145	-0.070	-0.070	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.941	0.962	9.347	-0.815	-0.815	0.000	0.000	0.000	0.000
101	B	101	ALA	0	0.013	0.012	12.921	-0.032	-0.032	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.929	0.960	14.826	-0.063	-0.063	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.001	0.000	17.267	-0.035	-0.035	0.000	0.000	0.000	0.000
104	B	104	PHE	0	-0.005	0.005	19.413	0.009	0.009	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.040	0.002	23.672	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	106	ASN	0	0.020	0.023	27.123	-0.010	-0.010	0.000	0.000	0.000	0.000
107	B	107	ALA	0	0.066	0.027	27.091	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.070	0.036	27.012	-0.010	-0.010	0.000	0.000	0.000	0.000
109	B	109	ASP	-1	-0.868	-0.953	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	110	ALA	0	-0.030	-0.036	23.053	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.923	-0.957	22.479	-0.124	-0.124	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.895	0.984	23.696	-0.011	-0.011	0.000	0.000	0.000	0.000
113	B	113	GLY	0	-0.097	-0.056	21.720	0.002	0.002	0.000	0.000	0.000	0.000
114	B	114	ILE	0	-0.035	-0.020	17.666	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	115	GLY	0	0.010	0.014	18.787	-0.024	-0.024	0.000	0.000	0.000	0.000
116	B	116	ASN	0	-0.037	-0.025	18.900	-0.030	-0.030	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.934	0.984	14.647	0.100	0.100	0.000	0.000	0.000	0.000
118	B	118	LYS	1	0.983	0.994	12.225	0.840	0.840	0.000	0.000	0.000	0.000
119	B	119	GLY	0	-0.008	-0.007	11.852	-0.063	-0.063	0.000	0.000	0.000	0.000
120	B	120	VAL	0	-0.009	0.010	11.536	0.021	0.021	0.000	0.000	0.000	0.000
121	B	121	VAL	0	0.006	0.007	13.996	0.084	0.084	0.000	0.000	0.000	0.000
122	B	122	PHE	0	-0.011	-0.020	17.514	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	123	PHE	0	0.032	0.019	19.625	0.021	0.021	0.000	0.000	0.000	0.000
124	B	124	ASN	0	-0.017	-0.026	23.084	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.905	0.935	24.664	-0.026	-0.026	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.045	0.030	26.190	0.001	0.001	0.000	0.000	0.000	0.000
127	B	127	THR	0	-0.019	-0.005	29.738	0.005	0.005	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.008	-0.019	33.501	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	129	TYR	0	-0.023	0.007	27.468	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	130	ASP	-1	-0.893	-0.928	31.526	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	131	GLY	0	-0.050	-0.039	27.707	0.003	0.003	0.000	0.000	0.000	0.000
132	B	132	GLY	0	-0.032	-0.023	24.431	0.002	0.002	0.000	0.000	0.000	0.000
133	B	133	HIS	0	-0.030	-0.024	22.948	0.015	0.015	0.000	0.000	0.000	0.000
134	B	134	ILE	0	-0.015	-0.016	15.334	0.014	0.014	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.736	-0.862	18.490	-0.368	-0.368	0.000	0.000	0.000	0.000
136	B	136	LEU	0	-0.058	-0.025	13.331	-0.037	-0.037	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.020	0.006	16.067	0.056	0.056	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.735	-0.857	16.208	-0.644	-0.644	0.000	0.000	0.000	0.000
139	B	139	PRO	0	-0.005	0.010	17.912	0.035	0.035	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.934	-0.972	21.052	-0.307	-0.307	0.000	0.000	0.000	0.000
141	B	141	ASN	0	0.001	0.003	23.935	0.022	0.022	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.058	-0.037	25.249	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.018	0.018	26.019	0.019	0.019	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.008	0.001	20.187	-0.028	-0.028	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.040	0.024	21.927	0.021	0.021	0.000	0.000	0.000	0.000
146	B	150	CYS	0	-0.074	-0.041	20.544	-0.041	-0.041	0.000	0.000	0.000	0.000
147	B	147	HIS	0	-0.055	-0.042	18.824	0.019	0.019	0.000	0.000	0.000	0.000
148	B	148	SER	0	-0.034	0.014	20.926	0.018	0.018	0.000	0.000	0.000	0.000
149	B	149	HIS	0	0.069	0.021	23.444	0.023	0.023	0.000	0.000	0.000	0.000
150	B	151	TYR	0	0.011	0.006	25.044	0.017	0.017	0.000	0.000	0.000	0.000
151	B	152	PHE	0	0.106	0.024	22.779	0.016	0.016	0.000	0.000	0.000	0.000
152	B	153	ASN	0	0.010	0.012	27.505	0.004	0.004	0.000	0.000	0.000	0.000
153	B	154	CYS	0	-0.071	-0.031	26.619	0.003	0.003	0.000	0.000	0.000	0.000
154	B	155	LYS	1	0.922	0.970	28.351	-0.007	-0.007	0.000	0.000	0.000	0.000
155	B	156	GLU	-1	-0.841	-0.915	23.916	0.074	0.074	0.000	0.000	0.000	0.000
156	B	157	VAL	0	0.007	0.013	20.860	-0.015	-0.015	0.000	0.000	0.000	0.000
157	B	158	TRP	0	-0.100	-0.048	17.198	0.029	0.029	0.000	0.000	0.000	0.000
158	B	159	PHE	0	0.018	0.005	14.588	-0.030	-0.030	0.000	0.000	0.000	0.000
159	B	160	TRP	0	-0.036	-0.017	10.722	0.025	0.025	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.925	-0.967	11.205	-0.387	-0.387	0.000	0.000	0.000	0.000
161	B	162	LEU	0	-0.088	-0.064	7.503	-0.023	-0.023	0.000	0.000	0.000	0.000
162	B	163	SER	-1	-0.834	-0.909	6.903	-1.217	-1.217	0.000	0.000	0.000	0.000

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