FMO DATABASE

FMODB ID: 94Q32

Calculation Name: 3QYC-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3QYC

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2023-06-26

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

Total energy (hartree)

FMO2-HF: Electronic energy	-954982.679683
FMO2-HF: Nuclear repulsion	907489.327309
FMO2-HF: Total energy	-47493.352375
FMO2-MP2: Total energy	-47627.879156

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:4:VAL)

Summations of interaction energy for fragment #1(A:4:VAL)

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.
-15.713	-6.943	10.966	-6.566	-13.169	-0.039

Interaction energy analysis for fragmet #1(A:4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / 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

Sort

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	6	LEU	0	0.011	0.007	3.243	-1.350	1.081	-0.001	-1.033	-1.396	0.002
4	A	7	VAL	0	0.035	0.012	5.201	-0.067	-0.059	-0.001	-0.002	-0.004	0.000
5	A	8	GLU	-1	-0.777	-0.888	8.924	-0.151	-0.151	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.032	-0.018	11.693	0.025	0.025	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.020	-0.003	15.117	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	11	GLY	0	-0.004	0.012	17.857	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.019	0.001	19.532	0.020	0.020	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.045	-0.012	23.106	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.010	-0.003	26.075	0.008	0.008	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.984	0.995	28.369	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.023	0.002	30.651	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.021	-0.006	31.205	0.004	0.004	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.033	-0.014	29.508	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.049	-0.047	26.162	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.024	0.019	21.910	0.010	0.010	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.932	0.978	18.530	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.008	0.017	15.638	0.020	0.020	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.054	-0.039	13.901	0.005	0.005	0.000	0.000	0.000	0.000
21	A	24	CYS	0	0.005	0.006	7.864	0.018	0.018	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.026	0.032	8.789	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.046	0.017	3.756	-0.160	-0.034	0.002	-0.033	-0.095	0.000
24	A	27	SER	0	-0.046	-0.024	4.350	-0.087	0.076	-0.001	-0.039	-0.123	0.000
25	A	28	GLY	0	0.030	0.005	2.555	-0.354	1.255	1.412	-1.395	-1.625	-0.013
26	A	29	VAL	0	0.034	0.014	2.230	-1.985	-1.717	3.284	-0.758	-2.794	0.003
27	A	30	ARG	1	0.826	0.907	4.322	-0.571	-0.393	-0.001	-0.030	-0.147	0.000
28	A	31	LEU	0	0.063	0.024	5.703	-0.254	-0.254	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.049	-0.037	6.652	-0.149	-0.149	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.039	-0.006	6.381	0.008	0.008	0.000	0.000	0.000	0.000
31	A	34	TYR	0	0.045	0.011	2.233	-0.138	-0.310	4.946	-1.393	-3.382	-0.012
32	A	35	ASP	-1	-0.753	-0.854	7.514	-0.265	-0.265	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.050	-0.034	6.050	-0.194	-0.194	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.003	-0.011	9.723	0.088	0.088	0.000	0.000	0.000	0.000
35	A	38	TRP	0	0.002	0.002	11.308	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.011	0.006	13.301	0.012	0.012	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.807	0.895	15.588	0.162	0.162	0.000	0.000	0.000	0.000
38	A	41	GLN	0	-0.005	-0.015	18.256	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.002	0.012	20.621	0.016	0.016	0.000	0.000	0.000	0.000
40	A	43	PRO	0	0.035	-0.007	23.980	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.005	0.006	26.297	0.003	0.003	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.881	0.949	25.355	0.139	0.139	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.024	0.016	23.595	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.018	-0.012	16.665	0.010	0.010	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.809	-0.886	19.667	-0.152	-0.152	0.000	0.000	0.000	0.000
46	A	49	TRP	0	0.045	0.019	13.146	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.024	-0.009	17.428	0.032	0.032	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.037	-0.050	16.910	0.028	0.028	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.038	0.017	14.087	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.055	-0.014	12.803	0.057	0.057	0.000	0.000	0.000	0.000
51	A	54	SER	0	0.094	0.051	12.756	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.028	-0.003	11.023	0.078	0.078	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.055	-0.031	12.464	0.059	0.059	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.005	-0.006	15.655	0.040	0.040	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.038	-0.005	16.911	0.016	0.016	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.024	-0.011	18.200	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.006	-0.013	17.579	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	61	TYR	0	0.018	0.020	17.796	0.007	0.007	0.000	0.000	0.000	0.000
59	A	62	TYR	0	0.004	0.012	19.321	0.004	0.004	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.039	0.043	21.682	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.833	-0.933	23.247	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.063	-0.021	24.943	0.011	0.011	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.001	-0.007	21.924	0.012	0.012	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.918	0.961	25.415	0.138	0.138	0.000	0.000	0.000	0.000
65	A	68	GLY	0	-0.018	-0.003	26.455	0.007	0.007	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.746	0.852	26.610	0.089	0.089	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.019	-0.011	20.716	0.010	0.010	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.034	-0.013	21.522	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.004	0.015	13.920	0.015	0.015	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.012	-0.012	16.515	0.014	0.014	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.823	0.906	9.355	0.284	0.284	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.756	-0.829	13.436	0.140	0.140	0.000	0.000	0.000	0.000
73	A	76	ASN	0	0.065	0.014	11.258	0.040	0.040	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.105	-0.063	11.562	0.076	0.076	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.899	0.933	13.163	-0.126	-0.126	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.004	0.026	7.617	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.022	0.006	8.713	0.082	0.082	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.001	0.007	9.426	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.036	-0.044	11.957	0.045	0.045	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.025	0.012	15.121	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.022	-0.008	17.350	0.025	0.025	0.000	0.000	0.000	0.000
82	A	85	MET	0	-0.028	-0.006	20.421	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	86	ASN	0	0.051	0.023	23.061	0.021	0.021	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.004	-0.010	26.791	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.012	0.004	23.998	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.935	0.965	28.117	0.076	0.076	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.075	0.041	28.426	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.849	-0.929	28.683	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.786	-0.851	24.453	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.021	0.004	23.693	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	ALA	0	-0.019	-0.018	21.050	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.013	0.020	16.402	0.020	0.020	0.000	0.000	0.000	0.000
93	A	96	TYR	0	-0.056	-0.059	15.890	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	97	TYR	0	0.045	0.013	11.749	0.037	0.037	0.000	0.000	0.000	0.000
95	A	98	CYS	0	-0.080	-0.027	8.996	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.019	0.002	7.439	-0.045	-0.045	0.000	0.000	0.000	0.000
97	A	100	THR	0	0.051	0.022	3.204	-0.221	0.050	0.021	-0.060	-0.232	0.000
98	A	101	LEU	0	-0.058	-0.033	6.629	0.055	0.055	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.032	-0.028	8.879	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.874	-0.904	8.278	-1.109	-1.109	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.042	-0.033	10.813	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	105	CYS	0	-0.020	-0.003	12.779	0.092	0.092	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.026	0.006	15.542	0.016	0.016	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.022	0.003	18.702	0.038	0.038	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.942	-0.978	14.815	-0.573	-0.573	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.060	-0.041	16.848	0.050	0.050	0.000	0.000	0.000	0.000
107	A	111	THR	0	0.012	-0.002	11.204	0.017	0.017	0.000	0.000	0.000	0.000
108	A	112	TYR	0	-0.034	-0.013	8.113	0.098	0.098	0.000	0.000	0.000	0.000
109	A	113	PRO	0	-0.019	0.000	3.154	-0.302	0.078	0.047	-0.099	-0.328	0.000
110	A	114	ASP	-1	-0.857	-0.926	3.323	-3.481	-2.915	0.033	-0.163	-0.436	-0.001
111	A	115	ALA	0	-0.013	0.000	2.557	-5.126	-3.320	0.873	-1.178	-1.501	-0.018
112	A	116	SER	0	-0.019	-0.020	2.635	-0.832	0.184	0.353	-0.375	-0.995	0.000
113	A	117	TRP	0	-0.006	-0.019	4.785	0.483	0.603	-0.001	-0.008	-0.111	0.000
114	A	118	GLY	0	0.016	0.024	7.133	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	119	GLN	0	-0.027	-0.014	8.134	0.009	0.009	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.006	-0.008	11.290	0.007	0.007	0.000	0.000	0.000	0.000
117	A	121	THR	0	-0.048	-0.030	13.472	0.059	0.059	0.000	0.000	0.000	0.000
118	A	122	MET	0	-0.018	0.003	16.198	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.016	0.011	19.438	0.020	0.020	0.000	0.000	0.000	0.000
120	A	124	THR	0	-0.011	-0.014	22.032	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.003	0.006	25.727	0.010	0.010	0.000	0.000	0.000	0.000
122	A	126	SER	0	0.006	-0.007	28.248	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.014	-0.020	31.666	0.005	0.005	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.021	0.027	34.981	-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:4:VAL)