FMO DATABASE

FMODB ID: GNQR1

Calculation Name: 4QKV-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QKV

Chain ID: A

ChEMBL ID:

UniProt ID: O54724

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	103
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-444247.474866
FMO2-HF: Nuclear repulsion	406119.553497
FMO2-HF: Total energy	-38127.921369
FMO2-MP2: Total energy	-38240.866082

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:45:ACE )

Summations of interaction energy for fragment #1(A:45:ACE )

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.
2.519	3.352	-0.005	-0.379	-0.448	0

Interaction energy analysis for fragmet #1(A:45:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.009

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].
3	A	47	LYS	1	0.975	0.979	3.836	2.106	2.939	-0.005	-0.379	-0.448
4	A	48	SER	0	-0.025	0.009	6.694	0.234	0.234	0.000	0.000	0.000
5	A	49	ASP	-1	-0.856	-0.922	9.073	-0.330	-0.330	0.000	0.000	0.000
6	A	50	GLN	0	0.070	0.014	11.728	-0.054	-0.054	0.000	0.000	0.000
7	A	51	VAL	0	0.001	0.007	8.248	0.040	0.040	0.000	0.000	0.000
8	A	52	ASN	0	0.004	-0.008	5.904	0.102	0.102	0.000	0.000	0.000
9	A	53	GLY	0	0.051	0.033	9.131	0.107	0.107	0.000	0.000	0.000
10	A	54	VAL	0	-0.005	0.000	12.354	0.052	0.052	0.000	0.000	0.000
11	A	55	LEU	0	-0.036	-0.022	6.119	0.030	0.030	0.000	0.000	0.000
12	A	56	VAL	0	0.028	0.017	10.674	0.076	0.076	0.000	0.000	0.000
13	A	57	LEU	0	0.019	0.012	12.506	0.036	0.036	0.000	0.000	0.000
14	A	58	SER	0	-0.034	-0.011	13.248	0.027	0.027	0.000	0.000	0.000
15	A	59	LEU	0	-0.046	-0.033	10.139	0.030	0.030	0.000	0.000	0.000
16	A	60	LEU	0	0.006	-0.006	14.630	0.021	0.021	0.000	0.000	0.000
17	A	61	ASP	-1	-0.880	-0.938	17.203	-0.046	-0.046	0.000	0.000	0.000
18	A	62	LYS	1	0.899	0.946	16.447	0.060	0.060	0.000	0.000	0.000
19	A	63	ILE	0	-0.044	-0.023	15.842	0.012	0.012	0.000	0.000	0.000
20	A	64	ILE	0	0.042	0.018	19.725	0.007	0.007	0.000	0.000	0.000
21	A	65	GLY	0	0.031	0.033	22.568	0.001	0.001	0.000	0.000	0.000
22	A	66	ALA	0	-0.043	-0.030	22.288	0.003	0.003	0.000	0.000	0.000
23	A	67	VAL	0	-0.032	-0.018	23.124	0.004	0.004	0.000	0.000	0.000
24	A	68	ASP	-1	-0.846	-0.923	25.560	0.001	0.001	0.000	0.000	0.000
25	A	69	GLN	0	-0.065	-0.031	27.577	0.001	0.001	0.000	0.000	0.000
26	A	70	ILE	0	-0.027	-0.015	25.166	0.002	0.002	0.000	0.000	0.000
27	A	71	GLN	0	0.066	0.028	29.358	-0.001	-0.001	0.000	0.000	0.000
28	A	72	LEU	0	-0.005	0.013	31.699	-0.001	-0.001	0.000	0.000	0.000
29	A	73	THR	0	-0.055	-0.034	32.051	0.000	0.000	0.000	0.000	0.000
30	A	74	GLN	0	-0.034	-0.032	32.166	-0.001	-0.001	0.000	0.000	0.000
31	A	75	ALA	0	0.050	0.033	34.744	0.000	0.000	0.000	0.000	0.000
32	A	76	GLN	0	-0.036	-0.014	36.904	0.000	0.000	0.000	0.000	0.000
33	A	77	LEU	0	-0.047	-0.036	34.993	0.000	0.000	0.000	0.000	0.000
34	A	78	GLU	-1	-0.927	-0.954	38.184	0.021	0.021	0.000	0.000	0.000
35	A	79	GLU	-1	-0.902	-0.948	40.888	0.010	0.010	0.000	0.000	0.000
36	A	80	ARG	1	0.902	0.943	40.463	-0.010	-0.010	0.000	0.000	0.000
37	A	81	GLN	0	-0.014	-0.017	40.874	0.000	0.000	0.000	0.000	0.000
38	A	82	ALA	0	0.009	0.026	44.367	0.000	0.000	0.000	0.000	0.000
39	A	83	GLU	-1	-0.968	-0.983	46.959	0.008	0.008	0.000	0.000	0.000
40	A	84	MET	0	-0.036	-0.027	47.113	0.000	0.000	0.000	0.000	0.000
41	A	85	GLU	-1	-0.936	-0.946	48.706	0.017	0.017	0.000	0.000	0.000
42	A	86	GLY	0	0.013	0.004	50.404	0.000	0.000	0.000	0.000	0.000
43	A	87	ALA	0	0.020	0.005	51.961	-0.001	-0.001	0.000	0.000	0.000
44	A	88	VAL	0	0.010	-0.008	50.557	0.000	0.000	0.000	0.000	0.000
45	A	89	GLN	0	-0.011	0.000	53.683	-0.001	-0.001	0.000	0.000	0.000
46	A	90	SER	0	0.018	0.015	56.205	-0.001	-0.001	0.000	0.000	0.000
47	A	91	ILE	0	0.002	0.012	54.615	0.000	0.000	0.000	0.000	0.000
48	A	92	GLN	0	-0.018	-0.011	57.091	-0.001	-0.001	0.000	0.000	0.000
49	A	93	GLY	0	-0.019	-0.011	59.132	0.000	0.000	0.000	0.000	0.000
50	A	94	GLU	-1	-0.987	-0.994	61.537	0.008	0.008	0.000	0.000	0.000
51	A	95	LEU	0	0.028	0.010	59.800	0.000	0.000	0.000	0.000	0.000
52	A	96	SER	0	-0.021	-0.016	62.992	0.000	0.000	0.000	0.000	0.000
53	A	97	LYS	1	0.896	0.950	64.737	-0.009	-0.009	0.000	0.000	0.000
54	A	98	LEU	0	0.068	0.034	65.566	0.000	0.000	0.000	0.000	0.000
55	A	99	GLY	0	0.022	0.011	66.812	0.000	0.000	0.000	0.000	0.000
56	A	100	LYS	1	0.932	0.960	67.190	-0.010	-0.010	0.000	0.000	0.000
57	A	101	ALA	0	0.015	0.013	70.656	0.000	0.000	0.000	0.000	0.000
58	A	102	HIS	0	0.035	0.005	70.707	0.000	0.000	0.000	0.000	0.000
59	A	103	ALA	0	0.000	0.011	72.340	0.000	0.000	0.000	0.000	0.000
60	A	104	THR	0	0.005	0.004	73.951	0.000	0.000	0.000	0.000	0.000
61	A	105	THR	0	0.000	0.004	75.637	0.000	0.000	0.000	0.000	0.000
62	A	106	SER	0	0.000	-0.005	74.972	0.000	0.000	0.000	0.000	0.000
63	A	107	ASN	0	0.009	0.003	77.045	0.000	0.000	0.000	0.000	0.000
64	A	108	THR	0	0.003	0.010	79.603	0.000	0.000	0.000	0.000	0.000
65	A	109	VAL	0	0.011	0.007	79.225	0.000	0.000	0.000	0.000	0.000
66	A	110	SER	0	-0.017	0.000	80.629	0.000	0.000	0.000	0.000	0.000
67	A	111	LYS	1	0.970	0.962	82.464	-0.008	-0.008	0.000	0.000	0.000
68	A	112	LEU	0	-0.010	-0.020	84.351	0.000	0.000	0.000	0.000	0.000
69	A	113	LEU	0	0.004	-0.001	82.533	0.000	0.000	0.000	0.000	0.000
70	A	114	GLU	-1	-0.852	-0.922	86.172	0.007	0.007	0.000	0.000	0.000
71	A	115	LYS	1	0.783	0.892	88.024	-0.007	-0.007	0.000	0.000	0.000
72	A	116	VAL	0	0.061	0.040	88.552	0.000	0.000	0.000	0.000	0.000
73	A	117	ARG	1	0.940	0.959	89.144	-0.007	-0.007	0.000	0.000	0.000
74	A	118	LYS	1	1.006	1.012	92.513	-0.006	-0.006	0.000	0.000	0.000
75	A	119	VAL	0	0.022	0.018	94.352	0.000	0.000	0.000	0.000	0.000
76	A	120	SER	0	-0.041	-0.029	94.239	0.000	0.000	0.000	0.000	0.000
77	A	121	VAL	0	0.038	0.032	96.035	0.000	0.000	0.000	0.000	0.000
78	A	122	ASN	0	0.019	0.002	98.167	0.000	0.000	0.000	0.000	0.000
79	A	123	VAL	0	0.021	0.013	98.242	0.000	0.000	0.000	0.000	0.000
80	A	124	LYS	1	0.910	0.953	99.048	-0.005	-0.005	0.000	0.000	0.000
81	A	125	THR	0	-0.016	0.016	101.696	0.000	0.000	0.000	0.000	0.000
82	A	126	VAL	0	0.046	0.028	103.898	0.000	0.000	0.000	0.000	0.000
83	A	127	ARG	1	0.854	0.882	102.649	-0.005	-0.005	0.000	0.000	0.000
84	A	128	GLY	0	0.030	0.028	105.289	0.000	0.000	0.000	0.000	0.000
85	A	129	SER	0	-0.070	-0.045	106.944	0.000	0.000	0.000	0.000	0.000
86	A	130	LEU	0	0.044	0.036	107.719	0.000	0.000	0.000	0.000	0.000
87	A	131	GLU	-1	-0.755	-0.880	107.301	0.004	0.004	0.000	0.000	0.000
88	A	132	ARG	1	0.887	0.959	108.462	-0.005	-0.005	0.000	0.000	0.000
89	A	133	GLN	0	0.017	0.000	113.270	0.000	0.000	0.000	0.000	0.000
90	A	134	ALA	0	0.030	0.021	113.523	0.000	0.000	0.000	0.000	0.000
91	A	135	GLY	0	-0.011	-0.008	115.245	0.000	0.000	0.000	0.000	0.000
92	A	136	GLN	0	-0.041	-0.043	116.245	0.000	0.000	0.000	0.000	0.000
93	A	137	ILE	0	0.075	0.051	117.588	0.000	0.000	0.000	0.000	0.000
94	A	138	LYS	1	1.020	1.013	119.199	-0.004	-0.004	0.000	0.000	0.000
95	A	139	LYS	1	0.854	0.917	120.179	-0.004	-0.004	0.000	0.000	0.000
96	A	140	LEU	0	-0.020	-0.013	123.000	0.000	0.000	0.000	0.000	0.000
97	A	141	GLU	-1	-0.932	-0.961	122.384	0.003	0.003	0.000	0.000	0.000
98	A	142	VAL	0	-0.056	-0.031	124.536	0.000	0.000	0.000	0.000	0.000
99	A	143	ASN	0	-0.103	-0.041	126.469	0.000	0.000	0.000	0.000	0.000
100	A	144	GLU	-1	-0.975	-0.987	128.213	0.003	0.003	0.000	0.000	0.000
101	A	145	ALA	0	0.019	-0.014	128.676	0.000	0.000	0.000	0.000	0.000
102	A	146	GLU	-1	-0.923	-0.912	130.530	0.003	0.003	0.000	0.000	0.000
103	A	147	NME	0	-0.129	-0.063	133.751	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:ACE )