FMO DATABASE

FMODB ID: JQLV9

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	OptAll
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	-1109018.585629
FMO2-HF: Nuclear repulsion	1059913.131324
FMO2-HF: Total energy	-49105.454305
FMO2-MP2: Total energy	-49250.566141

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.
-25.783	-9.722	21.994	-10.927	-27.128	-0.071

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 : -0.035 / q_NPA : -0.002

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	0.011	0.003	2.657	-2.717	-0.316	0.389	-0.921	-1.868	0.000
4	A	61	ILE	0	-0.016	-0.011	5.029	0.506	0.571	-0.001	-0.008	-0.056	0.000
5	A	62	ILE	0	0.007	0.010	8.681	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	63	VAL	0	-0.032	-0.025	11.396	0.020	0.020	0.000	0.000	0.000	0.000
7	A	64	GLU	-1	-0.832	-0.922	14.377	-0.144	-0.144	0.000	0.000	0.000	0.000
8	A	65	ASP	-1	-0.878	-0.938	17.061	-0.132	-0.132	0.000	0.000	0.000	0.000
9	A	66	GLU	-1	-0.876	-0.917	20.384	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	67	PHE	0	-0.017	-0.015	20.117	0.002	0.002	0.000	0.000	0.000	0.000
11	A	68	LEU	0	0.010	-0.007	20.338	0.003	0.003	0.000	0.000	0.000	0.000
12	A	69	ALA	0	0.072	0.046	18.201	0.012	0.012	0.000	0.000	0.000	0.000
13	A	70	GLN	0	0.038	0.012	15.246	0.030	0.030	0.000	0.000	0.000	0.000
14	A	71	GLN	0	-0.017	0.010	15.587	0.004	0.004	0.000	0.000	0.000	0.000
15	A	72	GLU	-1	-0.905	-0.924	16.637	0.011	0.011	0.000	0.000	0.000	0.000
16	A	73	LEU	0	0.026	0.010	10.863	0.033	0.033	0.000	0.000	0.000	0.000
17	A	74	SER	0	0.003	-0.029	12.039	0.024	0.024	0.000	0.000	0.000	0.000
18	A	75	TRP	0	-0.026	0.002	12.057	0.035	0.035	0.000	0.000	0.000	0.000
19	A	76	LEU	0	0.012	0.012	13.290	0.037	0.037	0.000	0.000	0.000	0.000
20	A	77	ILE	0	0.003	0.004	6.937	0.079	0.079	0.000	0.000	0.000	0.000
21	A	78	ASN	0	-0.067	-0.037	8.566	0.099	0.099	0.000	0.000	0.000	0.000
22	A	79	THR	0	-0.080	-0.029	10.255	0.013	0.013	0.000	0.000	0.000	0.000
23	A	80	HIS	0	-0.040	-0.036	11.080	0.001	0.001	0.000	0.000	0.000	0.000
24	A	81	SER	0	-0.041	-0.025	5.847	0.282	0.282	0.000	0.000	0.000	0.000
25	A	82	GLN	0	-0.004	-0.002	5.245	0.000	0.000	0.000	0.000	0.000	0.000
26	A	83	MET	0	-0.024	-0.003	2.360	-4.555	-2.882	4.292	-1.564	-4.401	0.001
27	A	84	GLU	-1	-0.815	-0.884	3.326	1.829	2.574	0.010	-0.057	-0.697	0.000
28	A	85	ILE	0	0.005	0.000	5.171	-0.532	-0.548	-0.001	-0.014	0.032	0.000
29	A	86	VAL	0	-0.044	-0.011	7.494	0.260	0.260	0.000	0.000	0.000	0.000
30	A	87	GLY	0	0.020	0.002	9.298	0.101	0.101	0.000	0.000	0.000	0.000
31	A	88	SER	0	-0.056	-0.043	11.136	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	89	PHE	0	-0.036	-0.010	12.430	0.039	0.039	0.000	0.000	0.000	0.000
33	A	90	ASP	-1	-0.832	-0.915	16.696	-0.159	-0.159	0.000	0.000	0.000	0.000
34	A	91	ASP	-1	-0.766	-0.867	19.268	-0.158	-0.158	0.000	0.000	0.000	0.000
35	A	92	GLY	0	0.064	0.031	18.010	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	93	LEU	0	-0.012	-0.018	18.660	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	94	ASP	-1	-0.885	-0.913	19.012	-0.165	-0.165	0.000	0.000	0.000	0.000
38	A	95	VAL	0	0.003	0.015	13.478	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	96	LEU	0	0.004	0.009	15.782	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	97	LYS	1	0.797	0.866	17.979	0.173	0.173	0.000	0.000	0.000	0.000
41	A	98	PHE	0	0.010	0.007	10.690	0.021	0.021	0.000	0.000	0.000	0.000
42	A	99	LEU	0	0.053	0.016	10.928	0.002	0.002	0.000	0.000	0.000	0.000
43	A	100	GLN	0	-0.076	-0.025	14.587	0.007	0.007	0.000	0.000	0.000	0.000
44	A	101	HIS	0	-0.029	-0.006	16.524	0.010	0.010	0.000	0.000	0.000	0.000
45	A	102	ASN	0	-0.072	-0.023	11.486	0.093	0.093	0.000	0.000	0.000	0.000
46	A	103	LYS	1	0.816	0.883	9.680	0.382	0.382	0.000	0.000	0.000	0.000
47	A	104	VAL	0	-0.020	-0.007	6.166	0.225	0.225	0.000	0.000	0.000	0.000
48	A	105	ASP	-1	-0.772	-0.868	2.318	-7.956	-6.108	5.591	-3.096	-4.343	-0.025
49	A	106	ALA	0	-0.017	-0.020	2.251	-0.492	-0.049	1.443	-0.443	-1.443	-0.001
50	A	107	ILE	0	-0.017	-0.003	3.881	0.215	0.266	0.003	-0.004	-0.051	0.000
51	A	108	PHE	0	0.001	-0.002	5.492	0.055	0.055	0.000	0.000	0.000	0.000
52	A	109	LEU	0	-0.016	-0.005	9.463	0.015	0.015	0.000	0.000	0.000	0.000
53	A	110	ASP	-1	-0.660	-0.777	13.189	-0.133	-0.133	0.000	0.000	0.000	0.000
54	A	111	ILE	0	-0.037	-0.045	16.717	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	112	ASN	0	-0.061	-0.041	19.261	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	113	ILE	0	0.043	0.041	16.886	0.013	0.013	0.000	0.000	0.000	0.000
57	A	114	PRO	0	0.012	0.001	20.965	0.002	0.002	0.000	0.000	0.000	0.000
58	A	115	SER	0	-0.052	-0.055	22.086	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	116	LEU	0	-0.105	-0.048	19.134	0.005	0.005	0.000	0.000	0.000	0.000
60	A	117	ASP	-1	-0.781	-0.875	20.007	-0.227	-0.227	0.000	0.000	0.000	0.000
61	A	118	GLY	0	0.044	0.002	16.944	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	119	VAL	0	-0.017	-0.012	16.474	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	120	LEU	0	0.010	0.004	18.260	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	121	LEU	0	-0.022	-0.013	14.584	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	122	ALA	0	0.021	0.012	13.677	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	123	GLN	0	0.030	0.008	14.660	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	124	ASN	0	-0.052	-0.007	17.381	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	125	ILE	0	0.029	0.007	10.730	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	126	SER	0	-0.078	-0.048	13.325	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	127	GLN	0	0.000	-0.012	14.439	0.026	0.026	0.000	0.000	0.000	0.000
71	A	128	PHE	0	-0.062	-0.018	12.509	0.031	0.031	0.000	0.000	0.000	0.000
72	A	129	ALA	0	0.002	-0.008	13.801	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	130	HIS	0	-0.054	-0.039	10.195	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	131	LYS	1	0.840	0.936	9.439	0.375	0.375	0.000	0.000	0.000	0.000
75	A	132	PRO	0	-0.006	0.020	6.156	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	133	PHE	0	-0.007	-0.010	2.969	-0.251	0.487	0.191	-0.181	-0.748	-0.001
77	A	134	ILE	0	0.021	0.010	6.169	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	135	VAL	0	-0.021	-0.025	7.125	0.113	0.113	0.000	0.000	0.000	0.000
79	A	136	PHE	0	0.024	0.016	9.742	0.012	0.012	0.000	0.000	0.000	0.000
80	A	137	ILE	0	-0.027	-0.026	10.807	0.046	0.046	0.000	0.000	0.000	0.000
81	A	138	THR	0	0.013	-0.014	14.716	0.000	0.000	0.000	0.000	0.000	0.000
82	A	139	ALA	0	0.016	0.027	18.342	0.016	0.016	0.000	0.000	0.000	0.000
83	A	140	TRP	0	-0.032	0.003	21.334	0.018	0.018	0.000	0.000	0.000	0.000
84	A	141	LYS	1	0.984	0.983	21.132	0.061	0.061	0.000	0.000	0.000	0.000
85	A	142	GLU	-1	-0.923	-0.962	22.854	-0.106	-0.106	0.000	0.000	0.000	0.000
86	A	143	HIS	1	0.872	0.910	20.521	0.154	0.154	0.000	0.000	0.000	0.000
87	A	144	ALA	0	0.031	0.021	18.914	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	145	VAL	0	-0.030	-0.005	19.367	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	146	GLU	-1	-0.735	-0.861	20.391	-0.181	-0.181	0.000	0.000	0.000	0.000
90	A	147	ALA	0	-0.026	-0.008	15.620	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	148	PHE	0	-0.033	-0.021	15.749	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	149	GLU	-1	-0.971	-0.983	17.504	-0.192	-0.192	0.000	0.000	0.000	0.000
93	A	150	LEU	0	-0.064	-0.023	13.868	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	151	GLU	-1	-0.924	-0.953	13.336	-0.453	-0.453	0.000	0.000	0.000	0.000
95	A	152	ALA	0	-0.018	0.000	11.503	-0.086	-0.086	0.000	0.000	0.000	0.000
96	A	153	PHE	0	-0.021	0.003	6.483	0.008	0.008	0.000	0.000	0.000	0.000
97	A	154	ASP	-1	-0.815	-0.891	9.479	0.007	0.007	0.000	0.000	0.000	0.000
98	A	155	TYR	0	-0.021	-0.028	11.316	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	156	ILE	0	-0.079	-0.037	11.868	0.044	0.044	0.000	0.000	0.000	0.000
100	A	157	LEU	0	-0.015	-0.005	15.671	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	158	LYS	1	0.748	0.855	17.686	0.146	0.146	0.000	0.000	0.000	0.000
102	A	159	PRO	0	-0.024	-0.025	20.575	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	160	TYR	0	-0.018	-0.049	16.555	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	161	GLN	0	-0.047	-0.029	18.637	0.012	0.012	0.000	0.000	0.000	0.000
105	A	162	GLU	-1	-0.831	-0.929	16.855	0.115	0.115	0.000	0.000	0.000	0.000
106	A	163	SER	0	-0.001	0.003	15.632	0.029	0.029	0.000	0.000	0.000	0.000
107	A	164	ARG	1	0.839	0.903	12.917	0.075	0.075	0.000	0.000	0.000	0.000
108	A	165	ILE	0	0.048	0.034	11.544	0.000	0.000	0.000	0.000	0.000	0.000
109	A	166	ILE	0	0.050	0.026	10.894	0.076	0.076	0.000	0.000	0.000	0.000
110	A	167	ASN	0	-0.069	-0.049	10.989	0.121	0.121	0.000	0.000	0.000	0.000
111	A	168	MET	0	-0.043	0.017	7.904	0.027	0.027	0.000	0.000	0.000	0.000
112	A	169	LEU	0	0.086	0.028	6.595	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	170	GLN	0	-0.029	-0.003	6.409	0.579	0.579	0.000	0.000	0.000	0.000
114	A	171	LYS	1	0.797	0.889	7.823	0.264	0.264	0.000	0.000	0.000	0.000
115	A	172	LEU	0	0.005	-0.008	2.269	-0.882	-0.421	1.544	-0.309	-1.696	0.001
116	A	173	THR	0	0.002	-0.010	3.247	-1.459	0.041	0.199	-0.711	-0.989	-0.004
117	A	174	THR	0	0.014	-0.012	4.726	-0.315	-0.199	-0.001	0.031	-0.146	0.000
118	A	175	ALA	0	-0.094	-0.030	4.967	-0.202	-0.202	0.000	0.000	0.000	0.000
119	A	176	TRP	0	-0.008	-0.024	2.364	-9.786	-3.924	8.336	-3.605	-10.593	-0.042
120	A	177	GLU	-1	-0.888	-0.943	4.354	0.145	0.262	0.000	-0.044	-0.073	0.000
121	A	178	GLN	0	-0.116	-0.060	7.556	-0.138	-0.138	0.000	0.000	0.000	0.000
122	A	179	GLN	0	-0.050	-0.009	5.057	-0.567	-0.510	-0.001	-0.001	-0.056	0.000

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