FMO DATABASE

FMODB ID: NNK4Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-888767.698398
FMO2-HF: Nuclear repulsion	842662.194782
FMO2-HF: Total energy	-46105.503616
FMO2-MP2: Total energy	-46236.526572

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.
-11.239	-3.135	6.046	-3.857	-10.295	-0.012

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 : 0.036 / q_NPA : 0.014

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	-0.733	-0.870	3.429	-5.346	-2.530	0.042	-1.257	-1.601	0.002
4	A	28	PHE	0	0.003	0.009	4.908	0.653	0.769	-0.001	-0.006	-0.110	0.000
5	A	29	ALA	0	-0.015	-0.008	4.736	0.318	0.392	-0.001	-0.003	-0.070	0.000
6	A	30	ARG	1	0.834	0.900	2.679	0.571	2.204	1.726	-0.786	-2.574	-0.005
7	A	31	ALA	0	0.018	0.025	6.235	0.259	0.259	0.000	0.000	0.000	0.000
8	A	32	GLN	0	-0.012	-0.002	9.153	0.203	0.203	0.000	0.000	0.000	0.000
9	A	33	LEU	0	0.042	0.004	7.859	0.104	0.104	0.000	0.000	0.000	0.000
10	A	34	SER	0	-0.005	-0.009	10.020	0.057	0.057	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.788	-0.867	12.322	-0.207	-0.207	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.027	0.003	13.987	0.038	0.038	0.000	0.000	0.000	0.000
13	A	37	MET	0	-0.005	0.005	14.381	0.034	0.034	0.000	0.000	0.000	0.000
14	A	38	THR	0	-0.025	-0.018	16.039	0.021	0.021	0.000	0.000	0.000	0.000
15	A	39	LEU	0	0.011	-0.007	18.320	0.019	0.019	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.007	0.009	19.130	0.016	0.016	0.000	0.000	0.000	0.000
17	A	41	SER	0	-0.026	-0.044	19.320	0.017	0.017	0.000	0.000	0.000	0.000
18	A	42	GLY	0	0.000	0.006	21.801	0.006	0.006	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.004	0.003	24.476	0.006	0.006	0.000	0.000	0.000	0.000
20	A	44	LYS	1	0.858	0.939	21.245	0.111	0.111	0.000	0.000	0.000	0.000
21	A	45	THR	0	0.020	0.014	26.632	0.005	0.005	0.000	0.000	0.000	0.000
22	A	46	LYS	1	0.920	0.967	29.942	0.068	0.068	0.000	0.000	0.000	0.000
23	A	47	VAL	0	0.007	0.004	28.330	0.006	0.006	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.015	-0.014	30.180	0.004	0.004	0.000	0.000	0.000	0.000
25	A	49	ASP	-1	-0.858	-0.928	31.797	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	50	ILE	0	0.003	0.024	34.091	0.003	0.003	0.000	0.000	0.000	0.000
27	A	51	PHE	0	-0.029	-0.010	33.386	0.003	0.003	0.000	0.000	0.000	0.000
28	A	52	SER	0	-0.109	-0.069	35.380	0.002	0.002	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.081	-0.041	37.487	0.000	0.000	0.000	0.000	0.000	0.000
30	A	54	ASP	-1	-0.859	-0.939	38.850	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	55	GLY	0	-0.029	0.005	38.559	0.003	0.003	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.069	-0.048	36.637	0.004	0.004	0.000	0.000	0.000	0.000
33	A	57	CYS	0	0.002	0.003	29.035	0.002	0.002	0.000	0.000	0.000	0.000
34	A	58	PRO	0	0.026	0.038	31.561	0.003	0.003	0.000	0.000	0.000	0.000
35	A	59	ALA	0	0.016	0.011	31.313	0.002	0.002	0.000	0.000	0.000	0.000
36	A	60	ASN	0	0.029	0.020	27.779	0.006	0.006	0.000	0.000	0.000	0.000
37	A	61	THR	0	0.008	0.000	30.137	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	62	ALA	0	-0.004	-0.005	31.889	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	63	ALA	0	-0.008	-0.002	34.176	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	64	THR	0	0.026	0.010	33.950	0.003	0.003	0.000	0.000	0.000	0.000
41	A	65	ALA	0	0.023	0.005	36.273	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	66	GLY	0	0.043	0.039	35.788	0.000	0.000	0.000	0.000	0.000	0.000
43	A	67	ILE	0	-0.063	-0.033	29.974	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	68	GLU	-1	-0.832	-0.925	30.415	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	69	LYS	1	0.829	0.922	30.580	0.034	0.034	0.000	0.000	0.000	0.000
46	A	70	ASP	-1	-0.725	-0.834	26.350	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	71	THR	0	-0.044	-0.054	26.032	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.855	-0.900	26.716	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	73	ILE	0	-0.035	0.002	24.157	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	74	ASN	0	-0.079	-0.049	22.258	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	75	GLY	0	0.075	0.032	19.634	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	76	LYS	1	0.898	0.955	16.099	0.403	0.403	0.000	0.000	0.000	0.000
53	A	77	TYR	0	-0.016	-0.021	13.975	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	78	VAL	0	0.032	0.017	16.337	0.039	0.039	0.000	0.000	0.000	0.000
55	A	79	ALA	0	-0.042	-0.031	18.155	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	80	LYS	1	0.851	0.923	21.124	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	81	VAL	0	0.004	-0.002	21.084	0.001	0.001	0.000	0.000	0.000	0.000
58	A	82	THR	0	-0.035	-0.036	23.418	0.000	0.000	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.041	-0.044	25.179	0.001	0.001	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.040	0.006	27.719	0.004	0.004	0.000	0.000	0.000	0.000
61	A	85	GLY	0	-0.009	0.028	28.441	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	86	THR	0	-0.077	-0.060	29.155	0.003	0.003	0.000	0.000	0.000	0.000
63	A	87	ALA	0	0.039	0.028	32.156	0.001	0.001	0.000	0.000	0.000	0.000
64	A	88	ALA	0	0.003	0.003	33.156	0.004	0.004	0.000	0.000	0.000	0.000
65	A	89	ALA	0	0.041	0.015	34.832	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	90	SER	0	-0.004	0.004	31.477	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	91	GLY	0	0.019	0.002	30.718	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	92	GLY	0	0.002	0.008	28.981	0.001	0.001	0.000	0.000	0.000	0.000
69	A	94	THR	0	-0.027	-0.036	24.296	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	95	ILE	0	-0.003	0.012	22.705	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	96	VAL	0	-0.015	-0.006	20.442	0.003	0.003	0.000	0.000	0.000	0.000
72	A	97	ALA	0	0.028	0.035	17.747	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	98	THR	0	-0.011	-0.015	18.206	0.032	0.032	0.000	0.000	0.000	0.000
74	A	99	MET	0	-0.030	-0.004	12.472	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	100	LYS	1	0.850	0.917	16.623	0.172	0.172	0.000	0.000	0.000	0.000
76	A	101	ALA	0	0.041	0.011	16.795	0.020	0.020	0.000	0.000	0.000	0.000
77	A	102	SER	0	-0.044	-0.054	18.264	0.028	0.028	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.870	-0.921	17.048	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	104	VAL	0	-0.009	0.009	12.278	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.011	0.001	8.481	0.045	0.045	0.000	0.000	0.000	0.000
81	A	106	THR	0	0.046	0.005	10.607	0.086	0.086	0.000	0.000	0.000	0.000
82	A	107	PRO	0	-0.001	0.004	6.869	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	108	LEU	0	-0.001	0.004	7.691	0.013	0.013	0.000	0.000	0.000	0.000
84	A	109	ARG	1	0.852	0.941	10.876	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	110	GLY	0	0.016	0.009	14.439	0.054	0.054	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.798	0.920	11.953	-0.315	-0.315	0.000	0.000	0.000	0.000
87	A	112	THR	0	0.021	0.004	15.039	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.042	-0.004	13.068	0.031	0.031	0.000	0.000	0.000	0.000
89	A	114	THR	0	-0.004	-0.001	16.222	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.007	-0.011	18.070	0.007	0.007	0.000	0.000	0.000	0.000
91	A	116	THR	0	0.000	-0.017	21.013	0.007	0.007	0.000	0.000	0.000	0.000
92	A	117	LEU	0	-0.023	0.015	24.086	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	118	GLY	0	0.036	0.016	27.182	0.010	0.010	0.000	0.000	0.000	0.000
94	A	119	ASN	0	-0.048	-0.047	28.238	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.026	0.014	30.792	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.854	-0.928	33.363	0.017	0.017	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.855	0.924	31.713	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	123	GLY	0	0.002	0.009	34.187	0.000	0.000	0.000	0.000	0.000	0.000
99	A	124	SER	0	-0.006	-0.002	30.874	0.000	0.000	0.000	0.000	0.000	0.000
100	A	125	TYR	0	0.033	0.035	29.868	0.004	0.004	0.000	0.000	0.000	0.000
101	A	126	THR	0	-0.080	-0.042	25.215	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	127	TRP	0	0.066	0.005	22.800	0.003	0.003	0.000	0.000	0.000	0.000
103	A	128	ALA	0	0.009	0.030	20.711	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	129	CYS	0	-0.065	-0.033	12.017	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	130	THR	0	0.021	0.018	16.030	0.026	0.026	0.000	0.000	0.000	0.000
106	A	131	SER	0	-0.006	-0.039	12.996	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	132	ASN	0	0.052	0.040	14.578	0.027	0.027	0.000	0.000	0.000	0.000
108	A	133	ALA	0	0.003	0.004	9.410	0.044	0.044	0.000	0.000	0.000	0.000
109	A	134	ASP	-1	-0.852	-0.936	6.641	1.904	1.904	0.000	0.000	0.000	0.000
110	A	135	ASN	0	0.096	0.040	7.083	-0.163	-0.163	0.000	0.000	0.000	0.000
111	A	136	LYS	1	0.907	0.977	2.327	-6.700	-5.410	1.910	-0.485	-2.715	0.002
112	A	137	TYR	0	-0.016	-0.027	2.416	-3.115	-0.970	2.371	-1.315	-3.201	-0.011
113	A	138	LEU	0	0.042	0.037	4.923	-0.331	-0.301	-0.001	-0.005	-0.024	0.000
114	A	139	PRO	0	0.059	0.028	7.617	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	140	LYS	1	0.930	0.957	9.434	-0.106	-0.106	0.000	0.000	0.000	0.000
116	A	141	THR	0	0.006	-0.006	11.211	0.046	0.046	0.000	0.000	0.000	0.000
117	A	143	GLN	0	-0.065	-0.006	7.184	0.121	0.121	0.000	0.000	0.000	0.000
118	A	144	THR	0	0.029	0.008	11.714	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.003	-0.002	12.461	0.031	0.031	0.000	0.000	0.000	0.000
120	A	146	THR	0	-0.045	-0.037	14.036	0.021	0.021	0.000	0.000	0.000	0.000
121	A	147	THR	0	-0.004	0.005	15.640	0.007	0.007	0.000	0.000	0.000	0.000
122	A	148	THR	0	0.038	0.024	18.085	0.014	0.014	0.000	0.000	0.000	0.000
123	A	149	THR	0	0.000	0.002	20.449	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	150	PRO	0	-0.002	0.003	24.050	-0.003	-0.003	0.000	0.000	0.000	0.000

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