FMO DATABASE

FMODB ID: YV652

Calculation Name: 2QAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QAZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A6J2

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	116
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-890840.983733
FMO2-HF: Nuclear repulsion	846406.919646
FMO2-HF: Total energy	-44434.064087
FMO2-MP2: Total energy	-44564.921985

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:8:GLU)

Summations of interaction energy for fragment #1(A:8:GLU)

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.
-36.978	-35.09	-0.001	-0.75	-1.137	0.001

Interaction energy analysis for fragmet #1(A:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.974 / q_NPA : -0.998

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	10	LEU	0	0.002	-0.012	3.399	-0.033	1.855	-0.001	-0.750	-1.137	0.001
4	A	11	MET	0	-0.045	-0.013	5.682	-2.445	-2.445	0.000	0.000	0.000	0.000
5	A	12	GLN	0	-0.045	-0.013	6.029	-1.954	-1.954	0.000	0.000	0.000	0.000
6	A	13	TYR	0	0.061	0.014	7.441	-3.381	-3.381	0.000	0.000	0.000	0.000
7	A	14	GLU	-1	-0.917	-0.951	7.822	24.012	24.012	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.010	-0.009	9.546	-1.893	-1.893	0.000	0.000	0.000	0.000
9	A	16	MET	0	-0.004	-0.005	11.222	-2.134	-2.134	0.000	0.000	0.000	0.000
10	A	17	ALA	0	-0.009	-0.004	13.106	-1.743	-1.743	0.000	0.000	0.000	0.000
11	A	18	GLN	0	-0.002	-0.005	13.556	-1.724	-1.724	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.838	-0.915	15.455	15.514	15.514	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.030	0.020	17.235	-1.180	-1.180	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.004	-0.004	17.757	-1.153	-1.153	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.775	0.890	18.690	-16.230	-16.230	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.051	-0.039	22.632	-0.693	-0.693	0.000	0.000	0.000	0.000
17	A	24	VAL	0	-0.022	-0.014	23.636	-0.606	-0.606	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.000	0.009	25.190	-0.534	-0.534	0.000	0.000	0.000	0.000
19	A	26	LYS	1	0.842	0.920	27.356	-11.443	-11.443	0.000	0.000	0.000	0.000
20	A	27	ALA	0	0.012	0.001	28.881	-0.456	-0.456	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.021	-0.006	30.219	-0.403	-0.403	0.000	0.000	0.000	0.000
22	A	29	LEU	0	0.029	0.007	31.796	-0.390	-0.390	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.806	0.892	32.984	-9.532	-9.532	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.926	0.964	32.468	-9.611	-9.611	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.019	-0.005	36.197	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.009	-0.008	38.017	-0.198	-0.198	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.032	0.015	39.810	-0.201	-0.201	0.000	0.000	0.000	0.000
28	A	35	PRO	0	0.016	-0.020	41.500	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.000	0.001	43.743	0.055	0.055	0.000	0.000	0.000	0.000
30	A	37	GLY	0	-0.010	0.021	41.169	0.006	0.006	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.041	-0.026	35.478	0.139	0.139	0.000	0.000	0.000	0.000
32	A	39	PRO	0	0.004	0.005	37.487	-0.144	-0.144	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.879	-0.916	39.216	7.271	7.271	0.000	0.000	0.000	0.000
34	A	41	PRO	0	-0.044	-0.034	38.510	0.019	0.019	0.000	0.000	0.000	0.000
35	A	42	HIS	1	0.817	0.865	33.732	-8.867	-8.867	0.000	0.000	0.000	0.000
36	A	43	HIS	0	-0.036	-0.018	35.484	-0.076	-0.076	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.036	-0.020	31.302	0.270	0.270	0.000	0.000	0.000	0.000
38	A	45	TYR	0	0.021	0.024	29.897	-0.241	-0.241	0.000	0.000	0.000	0.000
39	A	46	ILE	0	-0.015	-0.021	28.098	0.380	0.380	0.000	0.000	0.000	0.000
40	A	47	THR	0	0.015	0.020	25.529	-0.525	-0.525	0.000	0.000	0.000	0.000
41	A	48	PHE	0	0.014	0.016	25.597	0.391	0.391	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.873	0.897	22.116	-13.931	-13.931	0.000	0.000	0.000	0.000
43	A	50	THR	0	-0.042	-0.042	26.152	-0.143	-0.143	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.854	0.908	28.153	-10.463	-10.463	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.011	0.029	25.313	0.090	0.090	0.000	0.000	0.000	0.000
46	A	53	ALA	0	0.046	0.007	26.612	-0.445	-0.445	0.000	0.000	0.000	0.000
47	A	54	GLY	0	0.012	-0.003	28.469	0.190	0.190	0.000	0.000	0.000	0.000
48	A	55	VAL	0	-0.052	-0.011	29.103	-0.271	-0.271	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.027	-0.013	31.831	-0.211	-0.211	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.057	0.019	35.530	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	58	PRO	0	-0.039	-0.015	38.276	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	59	GLN	0	0.077	0.040	38.817	0.030	0.030	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.831	-0.897	39.155	7.650	7.650	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.041	-0.016	37.595	0.026	0.026	0.000	0.000	0.000	0.000
55	A	62	LEU	0	0.051	0.005	34.015	0.179	0.179	0.000	0.000	0.000	0.000
56	A	63	SER	0	-0.040	-0.032	34.756	0.282	0.282	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.894	0.955	36.131	-7.796	-7.796	0.000	0.000	0.000	0.000
58	A	65	TYR	0	-0.028	-0.004	32.223	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	66	PRO	0	0.018	0.001	30.677	0.223	0.223	0.000	0.000	0.000	0.000
60	A	67	ASP	-1	-0.759	-0.870	25.329	12.340	12.340	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.781	-0.837	23.297	13.731	13.731	0.000	0.000	0.000	0.000
62	A	69	MET	0	-0.033	0.001	27.592	-0.459	-0.459	0.000	0.000	0.000	0.000
63	A	70	THR	0	-0.017	-0.019	28.631	0.287	0.287	0.000	0.000	0.000	0.000
64	A	71	ILE	0	-0.052	-0.021	30.855	-0.403	-0.403	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.016	-0.012	32.648	0.252	0.252	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.042	0.001	34.723	-0.287	-0.287	0.000	0.000	0.000	0.000
67	A	74	GLN	0	0.041	-0.002	36.852	0.106	0.106	0.000	0.000	0.000	0.000
68	A	75	HIS	0	0.073	0.037	39.487	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	76	GLN	0	-0.026	-0.016	42.761	-0.175	-0.175	0.000	0.000	0.000	0.000
70	A	77	TYR	0	0.005	0.006	40.132	0.173	0.173	0.000	0.000	0.000	0.000
71	A	78	TRP	0	0.001	-0.004	42.096	-0.087	-0.087	0.000	0.000	0.000	0.000
72	A	79	ASP	-1	-0.900	-0.954	42.278	7.209	7.209	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.009	0.002	35.807	0.127	0.127	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.011	0.001	38.459	-0.121	-0.121	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.017	0.008	34.036	0.194	0.194	0.000	0.000	0.000	0.000
76	A	83	GLY	0	0.057	0.035	34.379	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	84	GLU	-1	-0.764	-0.878	30.454	10.247	10.247	0.000	0.000	0.000	0.000
78	A	85	THR	0	0.002	-0.005	28.457	0.294	0.294	0.000	0.000	0.000	0.000
79	A	86	PHE	0	-0.003	-0.002	29.207	0.363	0.363	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.004	0.024	29.972	-0.271	-0.271	0.000	0.000	0.000	0.000
81	A	88	SER	0	0.022	0.011	34.099	0.058	0.058	0.000	0.000	0.000	0.000
82	A	89	VAL	0	-0.013	0.007	36.295	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	90	THR	0	0.005	0.014	38.835	0.080	0.080	0.000	0.000	0.000	0.000
84	A	91	LEU	0	0.081	0.040	36.652	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.899	0.952	41.162	-6.888	-6.888	0.000	0.000	0.000	0.000
86	A	93	PHE	0	0.046	0.008	37.188	0.150	0.150	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.018	0.021	42.573	-0.137	-0.137	0.000	0.000	0.000	0.000
88	A	95	GLY	0	-0.007	-0.007	45.264	-0.157	-0.157	0.000	0.000	0.000	0.000
89	A	96	GLN	0	-0.003	-0.016	45.772	-0.187	-0.187	0.000	0.000	0.000	0.000
90	A	97	PRO	0	-0.008	0.016	44.612	0.220	0.220	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.854	0.913	41.567	-7.411	-7.411	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.890	0.943	40.359	-7.611	-7.611	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.002	0.006	35.060	0.039	0.039	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.018	-0.002	35.178	-0.163	-0.163	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.032	0.015	29.699	0.106	0.106	0.000	0.000	0.000	0.000
96	A	103	PRO	0	0.028	0.009	27.431	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	104	TYR	0	0.003	-0.014	25.625	0.276	0.276	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.007	0.000	23.026	0.452	0.452	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.000	0.011	22.649	0.532	0.532	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.047	-0.017	23.806	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	108	THR	0	0.008	-0.027	20.973	0.482	0.482	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.882	0.934	21.049	-13.237	-13.237	0.000	0.000	0.000	0.000
103	A	110	PHE	0	0.028	0.013	23.511	-0.608	-0.608	0.000	0.000	0.000	0.000
104	A	111	TYR	0	0.025	0.007	25.280	0.395	0.395	0.000	0.000	0.000	0.000
105	A	112	ASP	-1	-0.728	-0.819	27.873	9.207	9.207	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.002	-0.016	30.726	0.133	0.133	0.000	0.000	0.000	0.000
107	A	114	SER	0	-0.047	-0.022	32.607	-0.111	-0.111	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.040	-0.028	30.065	-0.165	-0.165	0.000	0.000	0.000	0.000
109	A	116	GLN	0	-0.033	-0.005	28.546	0.494	0.494	0.000	0.000	0.000	0.000
110	A	117	PHE	0	0.010	0.023	24.010	0.458	0.458	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.009	-0.012	23.339	-0.224	-0.224	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.031	-0.007	20.638	0.449	0.449	0.000	0.000	0.000	0.000
113	A	120	GLN	0	0.029	0.024	17.877	-1.216	-1.216	0.000	0.000	0.000	0.000
114	A	121	PHE	0	-0.033	-0.025	17.777	0.314	0.314	0.000	0.000	0.000	0.000
115	A	122	SER	0	0.044	0.044	14.449	-0.281	-0.281	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.048	-0.026	16.353	-0.839	-0.839	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLU)