FMO DATABASE

FMODB ID: 89RLY

Calculation Name: 1QVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QVE

Chain ID: A

ChEMBL ID:

UniProt ID: P17838

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	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-887393.505285
FMO2-HF: Nuclear repulsion	841288.143492
FMO2-HF: Total energy	-46105.361793
FMO2-MP2: Total energy	-46236.366046

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:25:ILE)

Summations of interaction energy for fragment #1(A:25:ILE)

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.
-11.943	-3.807	5.237	-3.798	-9.575	-0.006

Interaction energy analysis for fragmet #1(A:25:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.008

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	27	GLU	-1	-0.716	-0.868	3.527	-5.521	-2.540	-0.005	-1.329	-1.648	0.005
4	A	28	PHE	0	-0.003	0.007	5.277	0.674	0.787	-0.001	-0.004	-0.107	0.000
5	A	29	ALA	0	-0.037	-0.026	4.907	0.403	0.403	0.000	0.000	0.000	0.000
6	A	30	ARG	1	0.841	0.899	2.588	1.004	2.428	1.613	-0.740	-2.297	-0.006
7	A	31	ALA	0	0.020	0.024	6.229	0.302	0.302	0.000	0.000	0.000	0.000
8	A	32	GLN	0	0.015	0.021	9.348	0.244	0.244	0.000	0.000	0.000	0.000
9	A	33	LEU	0	0.036	0.003	8.064	0.110	0.110	0.000	0.000	0.000	0.000
10	A	34	SER	0	-0.016	-0.014	9.930	0.061	0.061	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.797	-0.895	12.271	-0.211	-0.211	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.027	0.003	14.225	0.043	0.043	0.000	0.000	0.000	0.000
13	A	37	MET	0	-0.018	0.002	14.585	0.039	0.039	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.036	-0.026	16.236	0.022	0.022	0.000	0.000	0.000	0.000
15	A	39	LEU	0	0.025	0.010	18.486	0.019	0.019	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.006	0.012	19.286	0.018	0.018	0.000	0.000	0.000	0.000
17	A	41	SER	0	-0.009	-0.033	19.445	0.018	0.018	0.000	0.000	0.000	0.000
18	A	42	GLY	0	-0.010	0.004	21.904	0.007	0.007	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.001	0.000	24.544	0.007	0.007	0.000	0.000	0.000	0.000
20	A	44	LYS	1	0.861	0.938	21.506	0.128	0.128	0.000	0.000	0.000	0.000
21	A	45	THR	0	0.028	0.009	26.812	0.005	0.005	0.000	0.000	0.000	0.000
22	A	46	LYS	1	0.933	0.982	29.993	0.073	0.073	0.000	0.000	0.000	0.000
23	A	47	VAL	0	0.009	0.004	28.282	0.006	0.006	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.022	-0.023	30.367	0.004	0.004	0.000	0.000	0.000	0.000
25	A	49	ASP	-1	-0.901	-0.948	31.946	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	50	ILE	0	0.013	0.009	34.131	0.003	0.003	0.000	0.000	0.000	0.000
27	A	51	PHE	0	-0.022	-0.007	33.381	0.004	0.004	0.000	0.000	0.000	0.000
28	A	52	SER	0	-0.081	-0.042	35.426	0.003	0.003	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.065	-0.024	37.519	0.002	0.002	0.000	0.000	0.000	0.000
30	A	54	ASP	-1	-0.882	-0.951	39.121	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	55	GLY	0	-0.044	-0.006	38.233	0.003	0.003	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.065	-0.030	37.113	0.005	0.005	0.000	0.000	0.000	0.000
33	A	57	CYS	0	-0.040	-0.021	28.631	0.001	0.001	0.000	0.000	0.000	0.000
34	A	58	PRO	0	0.035	0.037	31.586	0.003	0.003	0.000	0.000	0.000	0.000
35	A	59	ALA	0	0.024	0.014	31.642	0.001	0.001	0.000	0.000	0.000	0.000
36	A	60	ASN	0	0.009	0.012	27.921	0.006	0.006	0.000	0.000	0.000	0.000
37	A	61	THR	0	0.014	-0.003	30.561	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	62	ALA	0	-0.016	-0.004	32.035	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	63	ALA	0	0.018	0.011	34.092	0.000	0.000	0.000	0.000	0.000	0.000
40	A	64	THR	0	0.010	0.008	34.017	0.004	0.004	0.000	0.000	0.000	0.000
41	A	65	ALA	0	0.038	0.014	35.953	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	66	GLY	0	0.045	0.032	35.884	0.000	0.000	0.000	0.000	0.000	0.000
43	A	67	ILE	0	-0.085	-0.049	29.987	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	68	GLU	-1	-0.859	-0.920	30.200	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	69	LYS	1	0.936	0.958	30.715	0.024	0.024	0.000	0.000	0.000	0.000
46	A	70	ASP	-1	-0.748	-0.852	26.484	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	71	THR	0	-0.043	-0.037	26.223	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.913	-0.939	27.210	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	73	ILE	0	-0.056	-0.006	24.003	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	74	ASN	0	-0.071	-0.044	22.372	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	75	GLY	0	0.065	0.030	20.006	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	76	LYS	1	0.901	0.954	16.491	0.399	0.399	0.000	0.000	0.000	0.000
53	A	77	TYR	0	-0.014	-0.030	14.356	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	78	VAL	0	0.031	0.032	16.517	0.036	0.036	0.000	0.000	0.000	0.000
55	A	79	ALA	0	-0.032	-0.030	18.461	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	80	LYS	1	0.891	0.946	21.370	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	81	VAL	0	-0.020	-0.010	21.132	0.001	0.001	0.000	0.000	0.000	0.000
58	A	82	THR	0	-0.035	-0.040	23.508	0.000	0.000	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.049	-0.045	25.365	0.001	0.001	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.040	0.011	27.883	0.004	0.004	0.000	0.000	0.000	0.000
61	A	85	GLY	0	-0.014	0.016	28.915	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	86	THR	0	-0.017	-0.015	29.469	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	87	ALA	0	0.034	0.016	31.925	0.000	0.000	0.000	0.000	0.000	0.000
64	A	88	ALA	0	-0.008	-0.008	33.001	0.005	0.005	0.000	0.000	0.000	0.000
65	A	89	ALA	0	0.045	0.014	34.933	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	90	SER	0	0.005	0.009	31.722	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	91	GLY	0	0.005	-0.001	30.827	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	92	GLY	0	0.008	0.006	28.931	0.003	0.003	0.000	0.000	0.000	0.000
69	A	94	THR	0	-0.014	-0.023	24.402	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	95	ILE	0	-0.005	0.013	22.651	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	96	VAL	0	-0.007	-0.011	20.297	0.001	0.001	0.000	0.000	0.000	0.000
72	A	97	ALA	0	0.009	0.020	17.763	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	98	THR	0	-0.011	-0.013	18.211	0.031	0.031	0.000	0.000	0.000	0.000
74	A	99	MET	0	-0.031	-0.004	12.391	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	100	LYS	1	0.856	0.923	16.753	0.170	0.170	0.000	0.000	0.000	0.000
76	A	101	ALA	0	0.040	0.005	16.845	0.018	0.018	0.000	0.000	0.000	0.000
77	A	102	SER	0	-0.050	-0.051	17.559	0.035	0.035	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.871	-0.915	16.878	-0.128	-0.128	0.000	0.000	0.000	0.000
79	A	104	VAL	0	0.008	0.016	12.544	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	105	ALA	0	-0.010	-0.009	8.446	0.058	0.058	0.000	0.000	0.000	0.000
81	A	106	THR	0	0.067	0.015	10.554	0.083	0.083	0.000	0.000	0.000	0.000
82	A	107	PRO	0	-0.015	-0.005	6.912	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	108	LEU	0	-0.017	-0.008	7.860	0.040	0.040	0.000	0.000	0.000	0.000
84	A	109	ARG	1	0.854	0.938	11.038	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	110	GLY	0	0.018	0.013	14.556	0.051	0.051	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.821	0.933	11.762	-0.405	-0.405	0.000	0.000	0.000	0.000
87	A	112	THR	0	0.013	-0.008	15.011	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.016	0.008	13.007	0.031	0.031	0.000	0.000	0.000	0.000
89	A	114	THR	0	0.004	0.003	16.277	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.036	-0.016	18.376	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	116	THR	0	0.013	-0.008	21.232	0.009	0.009	0.000	0.000	0.000	0.000
92	A	117	LEU	0	-0.019	0.017	24.130	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	118	GLY	0	0.050	0.021	27.159	0.011	0.011	0.000	0.000	0.000	0.000
94	A	119	ASN	0	-0.076	-0.067	28.330	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.014	0.009	30.732	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.846	-0.919	33.460	0.010	0.010	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.843	0.923	31.654	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	123	GLY	0	0.022	0.008	33.851	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	124	SER	0	-0.007	0.002	30.861	0.001	0.001	0.000	0.000	0.000	0.000
100	A	125	TYR	0	0.025	0.031	29.775	0.002	0.002	0.000	0.000	0.000	0.000
101	A	126	THR	0	-0.049	-0.021	25.077	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	127	TRP	0	0.063	0.004	22.866	0.004	0.004	0.000	0.000	0.000	0.000
103	A	128	ALA	0	-0.008	0.015	20.609	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	129	CYS	0	-0.064	-0.031	11.942	0.001	0.001	0.000	0.000	0.000	0.000
105	A	130	THR	0	0.029	0.018	15.826	0.022	0.022	0.000	0.000	0.000	0.000
106	A	131	SER	0	0.002	-0.035	12.816	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	132	ASN	0	0.033	0.035	14.419	0.038	0.038	0.000	0.000	0.000	0.000
108	A	133	ALA	0	-0.013	0.002	9.387	0.064	0.064	0.000	0.000	0.000	0.000
109	A	134	ASP	-1	-0.825	-0.918	6.609	1.937	1.937	0.000	0.000	0.000	0.000
110	A	135	ASN	0	0.094	0.030	7.346	-0.211	-0.211	0.000	0.000	0.000	0.000
111	A	136	LYS	1	0.891	0.969	2.442	-8.225	-7.112	2.762	-0.605	-3.270	0.004
112	A	137	TYR	0	-0.023	-0.029	2.804	-2.840	-0.358	0.869	-1.118	-2.233	-0.009
113	A	138	LEU	0	0.031	0.030	5.195	-0.313	-0.290	-0.001	-0.002	-0.020	0.000
114	A	139	PRO	0	0.075	0.037	7.754	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	140	LYS	1	0.940	0.956	9.243	0.025	0.025	0.000	0.000	0.000	0.000
116	A	141	THR	0	-0.009	-0.014	11.254	0.056	0.056	0.000	0.000	0.000	0.000
117	A	143	GLN	0	-0.052	-0.001	7.447	0.136	0.136	0.000	0.000	0.000	0.000
118	A	144	THR	0	0.034	0.011	11.962	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	145	ALA	0	-0.009	-0.008	12.630	0.026	0.026	0.000	0.000	0.000	0.000
120	A	146	THR	0	-0.018	-0.008	13.553	0.010	0.010	0.000	0.000	0.000	0.000
121	A	147	THR	0	0.008	0.002	15.349	0.000	0.000	0.000	0.000	0.000	0.000
122	A	148	THR	0	0.017	0.017	18.091	0.012	0.012	0.000	0.000	0.000	0.000
123	A	149	THR	0	-0.003	-0.007	20.344	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	150	PRO	0	-0.002	0.007	23.994	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ILE)