FMO DATABASE

FMODB ID: NN9LQ

Calculation Name: 2QV0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QV0

Chain ID: A

ChEMBL ID:

UniProt ID: P21649

Base Structure: X-ray

Registration Date: 2023-09-21

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1107802.536948
FMO2-HF: Nuclear repulsion	1058697.52724
FMO2-HF: Total energy	-49105.009708
FMO2-MP2: Total energy	-49250.168473

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:58:MET)

Summations of interaction energy for fragment #1(A:58: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.
-24.08	-7.901	20.406	-10.559	-26.026	-0.064

Interaction energy analysis for fragmet #1(A:58:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.003

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	60	VAL	0	0.026	0.017	2.784	-2.622	-0.083	0.239	-0.953	-1.824	0.001
4	A	61	ILE	0	-0.010	-0.010	5.103	0.412	0.462	-0.001	-0.006	-0.043	0.000
5	A	62	ILE	0	-0.010	0.003	8.763	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	63	VAL	0	-0.025	-0.029	11.238	0.024	0.024	0.000	0.000	0.000	0.000
7	A	64	GLU	-1	-0.850	-0.935	14.051	-0.124	-0.124	0.000	0.000	0.000	0.000
8	A	65	ASP	-1	-0.888	-0.935	16.665	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	66	GLU	-1	-0.898	-0.929	19.879	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	67	PHE	0	0.007	-0.013	19.750	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	68	LEU	0	0.027	0.002	20.203	0.002	0.002	0.000	0.000	0.000	0.000
12	A	69	ALA	0	0.073	0.056	18.177	0.009	0.009	0.000	0.000	0.000	0.000
13	A	70	GLN	0	0.051	0.016	15.081	0.029	0.029	0.000	0.000	0.000	0.000
14	A	71	GLN	0	-0.025	-0.005	15.528	0.008	0.008	0.000	0.000	0.000	0.000
15	A	72	GLU	-1	-0.918	-0.944	16.911	0.014	0.014	0.000	0.000	0.000	0.000
16	A	73	LEU	0	-0.020	-0.002	10.717	0.028	0.028	0.000	0.000	0.000	0.000
17	A	74	SER	0	0.001	-0.029	11.800	0.027	0.027	0.000	0.000	0.000	0.000
18	A	75	TRP	0	-0.004	0.013	11.845	0.030	0.030	0.000	0.000	0.000	0.000
19	A	76	LEU	0	0.035	0.016	12.993	0.029	0.029	0.000	0.000	0.000	0.000
20	A	77	ILE	0	0.001	0.012	6.745	0.080	0.080	0.000	0.000	0.000	0.000
21	A	78	ASN	0	-0.068	-0.037	8.439	0.061	0.061	0.000	0.000	0.000	0.000
22	A	79	THR	0	-0.085	-0.027	10.095	0.004	0.004	0.000	0.000	0.000	0.000
23	A	80	HIS	0	-0.016	-0.031	11.023	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	81	SER	0	-0.055	-0.029	5.652	0.264	0.264	0.000	0.000	0.000	0.000
25	A	82	GLN	0	0.004	0.004	5.650	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	83	MET	0	-0.021	-0.008	2.236	-3.892	-2.806	4.976	-1.565	-4.497	0.003
27	A	84	GLU	-1	-0.841	-0.898	3.018	1.850	2.733	0.021	-0.121	-0.783	0.000
28	A	85	ILE	0	-0.005	-0.012	4.882	-0.499	-0.543	-0.001	-0.019	0.064	0.000
29	A	86	VAL	0	-0.036	-0.016	7.342	0.250	0.250	0.000	0.000	0.000	0.000
30	A	87	GLY	0	0.008	0.000	9.192	0.116	0.116	0.000	0.000	0.000	0.000
31	A	88	SER	0	-0.049	-0.029	11.008	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	89	PHE	0	-0.024	-0.014	12.359	0.024	0.024	0.000	0.000	0.000	0.000
33	A	90	ASP	-1	-0.811	-0.911	16.590	-0.133	-0.133	0.000	0.000	0.000	0.000
34	A	91	ASP	-1	-0.786	-0.874	19.456	-0.138	-0.138	0.000	0.000	0.000	0.000
35	A	92	GLY	0	0.048	0.017	18.281	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	93	LEU	0	-0.009	-0.027	18.670	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	94	ASP	-1	-0.918	-0.927	18.576	-0.146	-0.146	0.000	0.000	0.000	0.000
38	A	95	VAL	0	0.027	0.030	13.428	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	96	LEU	0	0.017	0.011	15.750	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	97	LYS	1	0.839	0.896	17.867	0.141	0.141	0.000	0.000	0.000	0.000
41	A	98	PHE	0	-0.004	-0.004	10.675	0.021	0.021	0.000	0.000	0.000	0.000
42	A	99	LEU	0	0.040	0.017	11.102	0.001	0.001	0.000	0.000	0.000	0.000
43	A	100	GLN	0	-0.085	-0.041	14.593	0.003	0.003	0.000	0.000	0.000	0.000
44	A	101	HIS	0	-0.052	-0.025	16.082	0.023	0.023	0.000	0.000	0.000	0.000
45	A	102	ASN	0	-0.062	-0.023	10.967	0.116	0.116	0.000	0.000	0.000	0.000
46	A	103	LYS	1	0.833	0.914	9.506	0.255	0.255	0.000	0.000	0.000	0.000
47	A	104	VAL	0	-0.008	0.003	6.387	0.180	0.180	0.000	0.000	0.000	0.000
48	A	105	ASP	-1	-0.754	-0.858	2.452	-7.323	-4.899	4.413	-2.890	-3.947	-0.025
49	A	106	ALA	0	-0.025	-0.019	2.226	-0.268	-0.246	1.914	-0.490	-1.446	-0.001
50	A	107	ILE	0	-0.014	0.001	3.950	0.115	0.178	0.002	-0.014	-0.051	0.000
51	A	108	PHE	0	-0.031	-0.014	5.201	0.055	0.055	0.000	0.000	0.000	0.000
52	A	109	LEU	0	-0.010	-0.003	9.289	0.022	0.022	0.000	0.000	0.000	0.000
53	A	110	ASP	-1	-0.656	-0.781	12.804	-0.121	-0.121	0.000	0.000	0.000	0.000
54	A	111	ILE	0	-0.033	-0.044	16.323	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	112	ASN	0	-0.049	-0.024	18.900	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	113	ILE	0	0.029	0.022	16.822	0.009	0.009	0.000	0.000	0.000	0.000
57	A	114	PRO	0	0.018	0.006	21.080	0.001	0.001	0.000	0.000	0.000	0.000
58	A	115	SER	0	-0.076	-0.059	22.202	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	116	LEU	0	-0.096	-0.051	19.164	0.005	0.005	0.000	0.000	0.000	0.000
60	A	117	ASP	-1	-0.783	-0.879	20.183	-0.196	-0.196	0.000	0.000	0.000	0.000
61	A	118	GLY	0	0.035	-0.012	16.945	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	119	VAL	0	-0.006	-0.009	16.360	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	120	LEU	0	-0.002	0.009	18.046	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	121	LEU	0	0.020	0.015	14.654	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	122	ALA	0	0.025	0.013	13.632	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	123	GLN	0	0.027	0.002	14.578	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	124	ASN	0	-0.035	-0.012	17.322	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	125	ILE	0	0.017	0.001	10.888	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	126	SER	0	-0.079	-0.039	13.178	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	127	GLN	0	-0.038	-0.034	14.219	0.026	0.026	0.000	0.000	0.000	0.000
71	A	128	PHE	0	-0.070	-0.022	12.732	0.030	0.030	0.000	0.000	0.000	0.000
72	A	129	ALA	0	0.006	0.000	13.957	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	130	HIS	0	-0.050	-0.041	10.308	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	131	LYS	1	0.872	0.961	9.546	0.375	0.375	0.000	0.000	0.000	0.000
75	A	132	PRO	0	-0.002	0.019	6.123	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	133	PHE	0	-0.027	-0.016	3.040	-0.218	0.482	0.116	-0.168	-0.648	0.000
77	A	134	ILE	0	0.044	0.023	6.206	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	135	VAL	0	-0.008	-0.004	6.951	0.102	0.102	0.000	0.000	0.000	0.000
79	A	136	PHE	0	0.038	0.024	9.537	0.006	0.006	0.000	0.000	0.000	0.000
80	A	137	ILE	0	-0.053	-0.036	10.668	0.043	0.043	0.000	0.000	0.000	0.000
81	A	138	THR	0	0.023	-0.007	14.502	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	139	ALA	0	0.026	0.031	18.153	0.015	0.015	0.000	0.000	0.000	0.000
83	A	140	TRP	0	-0.035	-0.003	21.375	0.014	0.014	0.000	0.000	0.000	0.000
84	A	141	LYS	1	0.965	0.975	21.263	0.051	0.051	0.000	0.000	0.000	0.000
85	A	142	GLU	-1	-0.919	-0.974	23.013	-0.090	-0.090	0.000	0.000	0.000	0.000
86	A	143	HIS	1	0.859	0.922	20.228	0.139	0.139	0.000	0.000	0.000	0.000
87	A	144	ALA	0	0.030	0.025	18.804	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	145	VAL	0	0.011	0.003	19.213	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	146	GLU	-1	-0.756	-0.857	20.497	-0.157	-0.157	0.000	0.000	0.000	0.000
90	A	147	ALA	0	-0.026	-0.019	15.567	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	148	PHE	0	-0.048	-0.026	15.918	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	149	GLU	-1	-0.978	-0.982	17.686	-0.168	-0.168	0.000	0.000	0.000	0.000
93	A	150	LEU	0	-0.068	-0.025	14.029	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	151	GLU	-1	-0.937	-0.968	13.823	-0.400	-0.400	0.000	0.000	0.000	0.000
95	A	152	ALA	0	-0.030	-0.009	11.571	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	153	PHE	0	-0.047	-0.021	6.723	0.008	0.008	0.000	0.000	0.000	0.000
97	A	154	ASP	-1	-0.852	-0.931	9.525	0.003	0.003	0.000	0.000	0.000	0.000
98	A	155	TYR	0	-0.001	-0.019	11.636	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	156	ILE	0	-0.076	-0.032	11.614	0.037	0.037	0.000	0.000	0.000	0.000
100	A	157	LEU	0	-0.032	-0.021	15.423	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	158	LYS	1	0.773	0.891	17.494	0.126	0.126	0.000	0.000	0.000	0.000
102	A	159	PRO	0	-0.022	-0.034	20.288	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	160	TYR	0	0.010	-0.032	16.297	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	161	GLN	0	-0.051	-0.033	18.616	0.012	0.012	0.000	0.000	0.000	0.000
105	A	162	GLU	-1	-0.862	-0.945	16.905	0.108	0.108	0.000	0.000	0.000	0.000
106	A	163	SER	0	0.028	0.017	15.512	0.028	0.028	0.000	0.000	0.000	0.000
107	A	164	ARG	1	0.839	0.914	13.043	0.063	0.063	0.000	0.000	0.000	0.000
108	A	165	ILE	0	0.035	0.019	11.513	0.013	0.013	0.000	0.000	0.000	0.000
109	A	166	ILE	0	0.035	0.016	10.841	0.079	0.079	0.000	0.000	0.000	0.000
110	A	167	ASN	0	-0.049	-0.035	11.258	0.105	0.105	0.000	0.000	0.000	0.000
111	A	168	MET	0	-0.060	0.006	7.690	0.051	0.051	0.000	0.000	0.000	0.000
112	A	169	LEU	0	0.101	0.033	6.371	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	170	GLN	0	-0.033	0.003	6.450	0.554	0.554	0.000	0.000	0.000	0.000
114	A	171	LYS	1	0.860	0.931	7.844	0.210	0.210	0.000	0.000	0.000	0.000
115	A	172	LEU	0	-0.012	-0.008	2.235	-0.800	-0.294	1.264	-0.276	-1.494	0.001
116	A	173	THR	0	0.020	-0.004	3.335	-1.393	0.036	0.210	-0.649	-0.990	-0.003
117	A	174	THR	0	0.002	0.012	4.660	-0.339	-0.238	-0.001	0.045	-0.145	0.000
118	A	175	ALA	0	-0.065	-0.029	5.171	-0.147	-0.147	0.000	0.000	0.000	0.000
119	A	176	TRP	0	-0.016	-0.029	2.440	-9.768	-3.462	7.254	-3.410	-10.151	-0.040
120	A	177	GLU	-1	-0.897	-0.959	4.433	0.057	0.171	0.000	-0.043	-0.071	0.000
121	A	178	GLN	0	-0.113	-0.055	7.470	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	179	GLN	0	-0.064	-0.017	5.344	-0.419	-0.419	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:MET)