FMO DATABASE

FMODB ID: 5JV8Z

Calculation Name: 2J9W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J9W

Chain ID: A

ChEMBL ID:

UniProt ID: Q7T0W4

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	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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-814934.344118
FMO2-HF: Nuclear repulsion	771509.433162
FMO2-HF: Total energy	-43424.910955
FMO2-MP2: Total energy	-43545.814844

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:120:HIS)

Summations of interaction energy for fragment #1(A:120:HIS)

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.
-3.112	0.28	0.858	-1.369	-2.881	0.011

Interaction energy analysis for fragmet #1(A:120:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.013

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

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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	122	MET	0	-0.003	0.020	2.893	-1.474	1.867	0.859	-1.358	-2.842	0.011
4	A	123	GLY	0	0.066	0.026	5.143	-1.665	-1.614	-0.001	-0.011	-0.039	0.000
5	A	124	ASN	0	0.031	0.001	8.894	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	125	LEU	0	0.047	0.032	11.474	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	126	ASN	0	0.022	-0.004	7.942	-0.358	-0.358	0.000	0.000	0.000	0.000
8	A	127	ARG	1	0.873	0.939	6.074	0.674	0.674	0.000	0.000	0.000	0.000
9	A	128	CYS	0	0.029	0.025	9.528	-0.153	-0.153	0.000	0.000	0.000	0.000
10	A	129	ILE	0	0.018	0.013	12.570	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	130	ALA	0	-0.029	-0.009	10.114	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	131	ASP	-1	-0.884	-0.948	11.925	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	132	ILE	0	-0.029	-0.010	13.920	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	133	VAL	0	-0.023	-0.010	15.421	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	134	SER	0	-0.036	-0.021	14.492	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	135	LEU	0	0.035	-0.007	16.739	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	136	PHE	0	0.029	0.000	19.258	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	137	ILE	0	-0.044	-0.020	18.924	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	138	THR	0	0.005	0.041	20.014	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	139	VAL	0	0.026	0.008	21.986	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	140	MET	0	-0.045	-0.026	24.207	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	141	ASP	-1	-0.870	-0.945	23.561	0.085	0.085	0.000	0.000	0.000	0.000
23	A	142	LYS	1	0.845	0.908	23.924	0.052	0.052	0.000	0.000	0.000	0.000
24	A	143	LEU	0	0.006	0.000	27.826	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	144	ARG	1	0.846	0.919	26.048	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	145	LEU	0	-0.084	-0.032	27.414	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	146	GLU	-1	-0.975	-0.983	31.440	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	147	ILE	0	-0.003	0.022	28.569	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	148	ARG	1	0.824	0.879	32.463	0.000	0.000	0.000	0.000	0.000	0.000
30	A	149	ALA	0	0.070	0.059	34.068	0.005	0.005	0.000	0.000	0.000	0.000
31	A	150	MET	0	-0.023	-0.003	32.754	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	151	ASP	-1	-0.902	-0.977	31.574	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	152	GLU	-1	-0.944	-0.969	29.402	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	153	ILE	0	-0.063	-0.024	28.103	0.003	0.003	0.000	0.000	0.000	0.000
35	A	154	GLN	0	-0.028	-0.024	27.321	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	155	PRO	0	0.027	0.015	25.406	0.007	0.007	0.000	0.000	0.000	0.000
37	A	156	ASP	-1	-0.765	-0.870	22.304	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	157	LEU	0	-0.004	0.005	22.699	0.023	0.023	0.000	0.000	0.000	0.000
39	A	158	ARG	1	0.830	0.905	24.586	0.055	0.055	0.000	0.000	0.000	0.000
40	A	159	GLU	-1	-0.921	-0.953	19.525	-0.114	-0.114	0.000	0.000	0.000	0.000
41	A	160	LEU	0	-0.019	-0.014	20.090	0.026	0.026	0.000	0.000	0.000	0.000
42	A	161	MET	0	0.002	0.005	21.113	0.039	0.039	0.000	0.000	0.000	0.000
43	A	162	GLU	-1	-0.838	-0.928	21.254	0.030	0.030	0.000	0.000	0.000	0.000
44	A	163	THR	0	-0.081	-0.025	15.862	0.026	0.026	0.000	0.000	0.000	0.000
45	A	164	MET	0	0.020	0.005	18.314	0.058	0.058	0.000	0.000	0.000	0.000
46	A	165	ASN	0	-0.051	-0.030	20.609	0.048	0.048	0.000	0.000	0.000	0.000
47	A	166	ARG	1	0.922	0.974	15.274	0.007	0.007	0.000	0.000	0.000	0.000
48	A	167	MET	0	-0.040	-0.002	16.697	0.051	0.051	0.000	0.000	0.000	0.000
49	A	168	SER	0	0.012	-0.006	18.365	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	169	HIS	0	-0.040	-0.026	16.506	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	170	LEU	0	-0.027	0.006	20.573	0.004	0.004	0.000	0.000	0.000	0.000
52	A	171	PRO	0	0.037	0.021	22.797	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	172	PRO	0	-0.001	-0.018	26.527	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	173	ASP	-1	-0.935	-0.963	28.514	0.174	0.174	0.000	0.000	0.000	0.000
55	A	174	PHE	0	-0.044	-0.018	23.761	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	175	GLU	-1	-0.827	-0.932	27.943	0.185	0.185	0.000	0.000	0.000	0.000
57	A	176	GLY	0	0.025	0.000	25.904	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	177	ARG	1	0.910	0.950	23.800	-0.202	-0.202	0.000	0.000	0.000	0.000
59	A	178	GLU	-1	-0.959	-0.957	26.717	0.098	0.098	0.000	0.000	0.000	0.000
60	A	179	LYS	1	1.002	0.999	29.400	-0.156	-0.156	0.000	0.000	0.000	0.000
61	A	180	VAL	0	0.002	0.001	25.082	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	181	SER	0	0.018	-0.008	28.291	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	182	GLN	0	-0.037	-0.009	30.132	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	183	TRP	0	-0.008	-0.026	30.695	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	184	LEU	0	-0.029	-0.019	26.922	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	185	GLN	0	-0.019	-0.009	31.324	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	186	LYS	1	0.954	1.006	34.703	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	187	LEU	0	0.034	-0.008	31.028	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	188	SER	0	-0.109	-0.056	34.488	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	189	SER	0	-0.105	-0.055	35.733	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	190	MET	0	-0.052	-0.007	37.156	0.003	0.003	0.000	0.000	0.000	0.000
72	A	191	SER	0	0.015	0.001	38.053	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	192	ALA	0	-0.031	-0.029	35.489	0.003	0.003	0.000	0.000	0.000	0.000
74	A	193	SER	0	0.039	0.009	35.923	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	194	ASP	-1	-0.881	-0.914	38.551	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	195	GLU	-1	-0.940	-0.979	37.343	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	196	LEU	0	-0.064	-0.028	33.399	0.006	0.006	0.000	0.000	0.000	0.000
78	A	197	ASP	-1	-0.798	-0.908	37.790	0.020	0.020	0.000	0.000	0.000	0.000
79	A	198	ASP	-1	-0.827	-0.916	38.995	0.024	0.024	0.000	0.000	0.000	0.000
80	A	199	SER	0	-0.098	-0.042	39.303	0.008	0.008	0.000	0.000	0.000	0.000
81	A	200	GLN	0	0.006	-0.003	37.512	0.004	0.004	0.000	0.000	0.000	0.000
82	A	201	VAL	0	0.065	0.035	33.841	0.007	0.007	0.000	0.000	0.000	0.000
83	A	202	ARG	1	0.952	0.984	34.459	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	203	GLN	0	-0.058	-0.024	35.473	0.004	0.004	0.000	0.000	0.000	0.000
85	A	204	MET	0	0.030	0.016	29.219	0.007	0.007	0.000	0.000	0.000	0.000
86	A	205	LEU	0	-0.012	-0.002	29.621	0.013	0.013	0.000	0.000	0.000	0.000
87	A	206	PHE	0	-0.028	0.000	30.780	0.016	0.016	0.000	0.000	0.000	0.000
88	A	207	ASP	-1	-0.818	-0.897	31.797	0.109	0.109	0.000	0.000	0.000	0.000
89	A	208	LEU	0	-0.013	-0.018	26.058	0.017	0.017	0.000	0.000	0.000	0.000
90	A	209	GLU	-1	-0.912	-0.951	26.826	0.183	0.183	0.000	0.000	0.000	0.000
91	A	210	SER	0	-0.063	-0.018	27.754	0.023	0.023	0.000	0.000	0.000	0.000
92	A	211	ALA	0	-0.002	-0.008	26.302	0.020	0.020	0.000	0.000	0.000	0.000
93	A	212	TYR	0	0.030	0.013	19.787	0.029	0.029	0.000	0.000	0.000	0.000
94	A	213	ASN	0	-0.016	-0.019	23.633	0.054	0.054	0.000	0.000	0.000	0.000
95	A	214	ALA	0	-0.026	-0.008	25.630	0.027	0.027	0.000	0.000	0.000	0.000
96	A	215	PHE	0	0.006	-0.009	17.231	0.025	0.025	0.000	0.000	0.000	0.000
97	A	216	ASN	0	0.035	-0.001	20.184	0.094	0.094	0.000	0.000	0.000	0.000
98	A	217	ARG	1	0.880	0.959	22.094	-0.215	-0.215	0.000	0.000	0.000	0.000
99	A	218	PHE	0	-0.029	-0.011	19.558	0.011	0.011	0.000	0.000	0.000	0.000
100	A	219	LEU	0	-0.055	-0.018	16.787	0.036	0.036	0.000	0.000	0.000	0.000
101	A	220	HIS	0	-0.100	-0.044	19.722	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:120:HIS)