FMO DATABASE

FMODB ID: YVGM2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-816152.402706
FMO2-HF: Nuclear repulsion	772726.975205
FMO2-HF: Total energy	-43425.4275
FMO2-MP2: Total energy	-43546.354335

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.
-4.801	-0.241	0.76	-2.046	-3.275	0.016

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 : 0.044 / 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

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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	0.017	0.043	2.875	-2.923	1.569	0.761	-2.024	-3.230	0.016
4	A	123	GLY	0	0.059	0.027	4.934	-2.046	-1.978	-0.001	-0.022	-0.045	0.000
5	A	124	ASN	0	0.033	-0.001	8.661	0.099	0.099	0.000	0.000	0.000	0.000
6	A	125	LEU	0	0.053	0.038	11.427	0.009	0.009	0.000	0.000	0.000	0.000
7	A	126	ASN	0	0.026	-0.011	7.282	-0.481	-0.481	0.000	0.000	0.000	0.000
8	A	127	ARG	1	0.863	0.932	6.669	0.827	0.827	0.000	0.000	0.000	0.000
9	A	128	CYS	0	0.027	0.022	9.454	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	129	ILE	0	0.019	0.008	12.499	-0.065	-0.065	0.000	0.000	0.000	0.000
11	A	130	ALA	0	-0.023	-0.005	9.970	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	131	ASP	-1	-0.889	-0.941	11.961	-0.094	-0.094	0.000	0.000	0.000	0.000
13	A	132	ILE	0	-0.017	-0.011	13.860	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	133	VAL	0	-0.021	-0.010	15.277	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	134	SER	0	-0.032	-0.024	14.274	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	135	LEU	0	0.012	0.003	16.661	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	136	PHE	0	0.037	0.003	19.205	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	137	ILE	0	-0.036	-0.015	18.743	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	138	THR	0	0.017	0.021	19.960	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	139	VAL	0	-0.006	0.003	21.938	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	140	MET	0	-0.039	-0.025	24.047	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	141	ASP	-1	-0.841	-0.920	23.774	0.113	0.113	0.000	0.000	0.000	0.000
23	A	142	LYS	1	0.819	0.901	24.415	0.049	0.049	0.000	0.000	0.000	0.000
24	A	143	LEU	0	0.003	-0.005	27.795	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	144	ARG	1	0.819	0.893	25.803	-0.131	-0.131	0.000	0.000	0.000	0.000
26	A	145	LEU	0	-0.084	-0.032	27.360	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	146	GLU	-1	-0.909	-0.943	31.405	0.005	0.005	0.000	0.000	0.000	0.000
28	A	147	ILE	0	-0.001	0.022	28.684	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	148	ARG	1	0.764	0.846	32.453	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	149	ALA	0	0.049	0.050	34.078	0.004	0.004	0.000	0.000	0.000	0.000
31	A	150	MET	0	-0.015	-0.002	32.764	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	151	ASP	-1	-0.897	-0.975	31.591	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	152	GLU	-1	-0.913	-0.956	29.457	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	153	ILE	0	-0.053	-0.025	28.116	0.003	0.003	0.000	0.000	0.000	0.000
35	A	154	GLN	0	-0.027	-0.019	27.316	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	155	PRO	0	0.025	0.014	25.357	0.003	0.003	0.000	0.000	0.000	0.000
37	A	156	ASP	-1	-0.800	-0.892	22.504	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	157	LEU	0	0.013	0.013	22.685	0.021	0.021	0.000	0.000	0.000	0.000
39	A	158	ARG	1	0.820	0.889	24.627	0.092	0.092	0.000	0.000	0.000	0.000
40	A	159	GLU	-1	-0.914	-0.957	19.276	-0.160	-0.160	0.000	0.000	0.000	0.000
41	A	160	LEU	0	-0.027	-0.012	20.078	0.019	0.019	0.000	0.000	0.000	0.000
42	A	161	MET	0	-0.003	0.002	21.064	0.037	0.037	0.000	0.000	0.000	0.000
43	A	162	GLU	-1	-0.794	-0.884	21.321	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	163	THR	0	-0.078	-0.029	15.552	0.012	0.012	0.000	0.000	0.000	0.000
45	A	164	MET	0	0.019	0.011	18.261	0.054	0.054	0.000	0.000	0.000	0.000
46	A	165	ASN	0	-0.056	-0.049	20.540	0.046	0.046	0.000	0.000	0.000	0.000
47	A	166	ARG	1	0.923	0.979	15.584	0.080	0.080	0.000	0.000	0.000	0.000
48	A	167	MET	0	-0.057	-0.010	16.868	0.039	0.039	0.000	0.000	0.000	0.000
49	A	168	SER	0	0.010	-0.005	18.285	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	169	HIS	0	-0.036	-0.025	16.673	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	170	LEU	0	-0.031	0.009	20.393	0.011	0.011	0.000	0.000	0.000	0.000
52	A	171	PRO	0	0.036	0.019	22.590	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	172	PRO	0	-0.001	-0.015	26.268	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	173	ASP	-1	-0.928	-0.961	28.414	0.137	0.137	0.000	0.000	0.000	0.000
55	A	174	PHE	0	-0.042	-0.016	23.525	0.004	0.004	0.000	0.000	0.000	0.000
56	A	175	GLU	-1	-0.769	-0.903	27.820	0.168	0.168	0.000	0.000	0.000	0.000
57	A	176	GLY	0	0.039	0.010	25.784	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	177	ARG	1	0.895	0.944	23.254	-0.148	-0.148	0.000	0.000	0.000	0.000
59	A	178	GLU	-1	-0.895	-0.931	26.627	0.084	0.084	0.000	0.000	0.000	0.000
60	A	179	LYS	1	0.873	0.929	29.255	-0.143	-0.143	0.000	0.000	0.000	0.000
61	A	180	VAL	0	0.011	0.003	24.944	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	181	SER	0	0.006	-0.015	28.222	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	182	GLN	0	-0.030	-0.008	30.079	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	183	TRP	0	0.005	-0.014	30.706	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	184	LEU	0	-0.029	-0.017	26.842	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	185	GLN	0	-0.014	0.001	31.298	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	186	LYS	1	0.939	1.005	34.677	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	187	LEU	0	0.038	0.003	30.959	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	188	SER	0	-0.100	-0.052	34.421	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	189	SER	0	-0.104	-0.060	35.737	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	190	MET	0	-0.066	-0.019	37.165	0.004	0.004	0.000	0.000	0.000	0.000
72	A	191	SER	0	0.000	-0.015	38.074	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	192	ALA	0	-0.053	-0.034	35.589	0.003	0.003	0.000	0.000	0.000	0.000
74	A	193	SER	0	0.046	0.016	35.956	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	194	ASP	-1	-0.871	-0.908	38.587	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	195	GLU	-1	-0.904	-0.960	37.353	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	196	LEU	0	-0.071	-0.032	33.465	0.005	0.005	0.000	0.000	0.000	0.000
78	A	197	ASP	-1	-0.766	-0.867	37.765	0.020	0.020	0.000	0.000	0.000	0.000
79	A	198	ASP	-1	-0.806	-0.906	38.946	0.026	0.026	0.000	0.000	0.000	0.000
80	A	199	SER	0	-0.060	-0.026	39.236	0.008	0.008	0.000	0.000	0.000	0.000
81	A	200	GLN	0	-0.092	-0.080	37.486	0.006	0.006	0.000	0.000	0.000	0.000
82	A	201	VAL	0	0.077	0.043	33.811	0.006	0.006	0.000	0.000	0.000	0.000
83	A	202	ARG	1	0.956	0.983	34.384	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	203	GLN	0	-0.066	-0.040	35.378	0.008	0.008	0.000	0.000	0.000	0.000
85	A	204	MET	0	0.036	0.023	29.141	0.006	0.006	0.000	0.000	0.000	0.000
86	A	205	LEU	0	-0.010	-0.002	29.590	0.013	0.013	0.000	0.000	0.000	0.000
87	A	206	PHE	0	-0.029	0.002	30.674	0.017	0.017	0.000	0.000	0.000	0.000
88	A	207	ASP	-1	-0.816	-0.899	31.657	0.102	0.102	0.000	0.000	0.000	0.000
89	A	208	LEU	0	-0.024	-0.018	25.901	0.015	0.015	0.000	0.000	0.000	0.000
90	A	209	GLU	-1	-0.925	-0.962	26.710	0.193	0.193	0.000	0.000	0.000	0.000
91	A	210	SER	0	-0.025	-0.005	27.614	0.026	0.026	0.000	0.000	0.000	0.000
92	A	211	ALA	0	-0.046	-0.022	26.250	0.019	0.019	0.000	0.000	0.000	0.000
93	A	212	TYR	0	0.032	0.015	19.443	0.023	0.023	0.000	0.000	0.000	0.000
94	A	213	ASN	0	-0.013	-0.015	23.480	0.063	0.063	0.000	0.000	0.000	0.000
95	A	214	ALA	0	-0.028	-0.010	25.428	0.028	0.028	0.000	0.000	0.000	0.000
96	A	215	PHE	0	0.010	-0.008	16.980	0.023	0.023	0.000	0.000	0.000	0.000
97	A	216	ASN	0	0.024	-0.005	20.226	0.093	0.093	0.000	0.000	0.000	0.000
98	A	217	ARG	1	0.892	0.963	21.887	-0.202	-0.202	0.000	0.000	0.000	0.000
99	A	218	PHE	0	-0.004	-0.002	19.007	0.011	0.011	0.000	0.000	0.000	0.000
100	A	219	LEU	0	-0.041	-0.012	16.413	0.031	0.031	0.000	0.000	0.000	0.000
101	A	220	HIS	0	-0.148	-0.062	19.458	0.045	0.045	0.000	0.000	0.000	0.000

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