FMO DATABASE

FMODB ID: MN6ZZ

Calculation Name: 2GQQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GQQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACJ0

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:

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1343925.72695
FMO2-HF: Nuclear repulsion	1282451.192415
FMO2-HF: Total energy	-61474.534535
FMO2-MP2: Total energy	-61655.04651

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-3.897	2.029	2.294	-3.237	-4.982	0.011

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.021

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	14	ARG	1	0.910	0.926	2.933	-0.600	2.789	0.235	-1.940	-1.684	0.001
4	A	15	ILE	0	0.043	0.024	5.521	0.521	0.521	0.000	0.000	0.000	0.000
5	A	16	ASP	-1	-0.727	-0.866	5.166	-1.327	-1.327	0.000	0.000	0.000	0.000
6	A	17	ARG	1	0.850	0.927	2.704	-3.481	-2.105	0.498	-0.467	-1.406	0.005
7	A	18	ASN	0	0.047	0.017	6.866	0.086	0.086	0.000	0.000	0.000	0.000
8	A	19	ILE	0	0.037	0.038	9.600	0.052	0.052	0.000	0.000	0.000	0.000
9	A	20	LEU	0	0.057	0.030	6.104	0.074	0.074	0.000	0.000	0.000	0.000
10	A	21	ASN	0	-0.008	-0.020	10.173	0.002	0.002	0.000	0.000	0.000	0.000
11	A	22	GLU	-1	-0.796	-0.884	11.950	0.119	0.119	0.000	0.000	0.000	0.000
12	A	23	LEU	0	0.043	0.021	12.414	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	24	GLN	0	-0.038	-0.012	12.613	0.005	0.005	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.717	0.863	15.489	-0.188	-0.188	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.860	-0.940	17.727	0.139	0.139	0.000	0.000	0.000	0.000
16	A	27	GLY	0	0.027	0.033	18.447	0.000	0.000	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.863	0.933	19.456	-0.240	-0.240	0.000	0.000	0.000	0.000
18	A	29	ILE	0	0.040	0.033	19.408	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	30	SER	0	0.008	0.008	20.952	0.001	0.001	0.000	0.000	0.000	0.000
20	A	31	ASN	0	0.070	0.022	19.267	0.007	0.007	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.037	0.007	19.059	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	33	GLU	-1	-0.848	-0.920	20.729	0.009	0.009	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.014	-0.004	15.414	0.007	0.007	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.055	-0.036	16.038	0.005	0.005	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.880	0.962	17.424	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.809	0.886	18.476	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.043	-0.011	13.957	0.011	0.011	0.000	0.000	0.000	0.000
28	A	39	GLY	0	-0.008	0.008	14.829	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.034	-0.031	12.490	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.027	0.019	17.162	0.043	0.043	0.000	0.000	0.000	0.000
31	A	42	PRO	0	0.037	-0.002	18.229	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	43	THR	0	0.026	0.000	18.547	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	44	PRO	0	-0.031	-0.010	17.355	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	45	CYS	0	-0.012	0.003	12.126	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.013	0.009	14.550	0.039	0.039	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.818	-0.908	14.298	-0.170	-0.170	0.000	0.000	0.000	0.000
37	A	48	ARG	1	0.851	0.894	5.917	1.865	1.865	0.000	0.000	0.000	0.000
38	A	49	VAL	0	0.015	0.000	9.767	0.046	0.046	0.000	0.000	0.000	0.000
39	A	50	ARG	1	0.932	0.959	11.036	-0.092	-0.092	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.799	0.883	3.232	2.947	3.198	0.004	-0.072	-0.182	0.000
41	A	52	LEU	0	-0.053	-0.026	6.026	0.211	0.211	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.780	-0.896	8.285	0.545	0.545	0.000	0.000	0.000	0.000
43	A	54	ARG	1	0.898	0.962	11.268	-0.172	-0.172	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.069	-0.028	6.385	0.047	0.047	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.100	0.040	8.831	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	57	PHE	0	-0.108	-0.035	2.665	-2.930	-2.020	1.557	-0.758	-1.710	0.005
47	A	58	ILE	0	-0.067	-0.032	8.373	-0.149	-0.149	0.000	0.000	0.000	0.000
48	A	59	GLN	0	0.022	0.005	11.513	-0.175	-0.175	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.037	0.026	14.372	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	61	TYR	0	-0.077	-0.041	14.765	0.031	0.031	0.000	0.000	0.000	0.000
51	A	62	THR	0	0.040	0.011	19.013	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	63	ALA	0	-0.019	-0.001	21.942	0.002	0.002	0.000	0.000	0.000	0.000
53	A	64	LEU	0	-0.008	-0.004	21.382	0.006	0.006	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.022	0.012	25.521	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	66	ASN	0	0.034	0.009	29.284	0.014	0.014	0.000	0.000	0.000	0.000
56	A	67	PRO	0	0.027	0.010	30.020	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	68	HIS	0	-0.026	-0.012	32.981	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	69	TYR	0	-0.069	-0.038	35.180	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.004	0.009	32.410	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.900	-0.941	36.520	0.106	0.106	0.000	0.000	0.000	0.000
61	A	72	ALA	0	-0.038	-0.039	34.182	0.003	0.003	0.000	0.000	0.000	0.000
62	A	73	SER	0	0.021	0.007	34.860	0.005	0.005	0.000	0.000	0.000	0.000
63	A	74	LEU	0	-0.041	0.001	36.636	0.001	0.001	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.033	-0.015	30.037	0.007	0.007	0.000	0.000	0.000	0.000
65	A	76	VAL	0	-0.041	-0.030	33.672	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	77	PHE	0	0.025	0.016	27.355	0.011	0.011	0.000	0.000	0.000	0.000
67	A	78	VAL	0	-0.022	-0.016	32.241	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.780	-0.858	32.393	0.151	0.151	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.012	-0.013	32.980	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	81	THR	0	0.019	0.013	33.495	0.008	0.008	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.029	0.018	32.976	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	83	ASN	0	0.027	0.030	36.041	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.868	0.879	32.646	-0.137	-0.137	0.000	0.000	0.000	0.000
74	A	85	GLY	0	-0.038	-0.005	37.649	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	86	ALA	0	0.020	0.016	38.754	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	87	PRO	0	0.045	0.008	34.686	0.006	0.006	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.833	-0.906	33.451	0.127	0.127	0.000	0.000	0.000	0.000
78	A	89	VAL	0	-0.049	-0.025	33.809	0.003	0.003	0.000	0.000	0.000	0.000
79	A	90	PHE	0	0.025	0.005	29.452	0.002	0.002	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.939	-0.970	29.464	0.175	0.175	0.000	0.000	0.000	0.000
81	A	92	GLN	0	-0.047	-0.030	30.954	0.005	0.005	0.000	0.000	0.000	0.000
82	A	93	PHE	0	0.021	0.024	30.585	0.003	0.003	0.000	0.000	0.000	0.000
83	A	94	ASN	0	0.100	0.038	26.252	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.068	-0.037	29.150	0.003	0.003	0.000	0.000	0.000	0.000
85	A	96	ALA	0	-0.058	-0.027	30.914	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.027	0.009	29.209	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	98	GLN	0	0.003	0.011	27.256	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.813	0.882	29.498	-0.166	-0.166	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.013	0.022	32.565	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.912	-0.954	30.325	0.205	0.205	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.911	-0.957	32.285	0.145	0.145	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.091	-0.033	28.855	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	GLN	0	0.029	0.021	26.520	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.860	-0.924	22.915	0.317	0.317	0.000	0.000	0.000	0.000
95	A	106	CYS	0	-0.003	0.015	24.966	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	107	HIS	0	-0.058	-0.021	21.234	0.048	0.048	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.022	0.027	24.321	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	109	VAL	0	-0.047	-0.026	24.289	0.019	0.019	0.000	0.000	0.000	0.000
99	A	110	SER	0	-0.018	-0.005	26.072	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	111	GLY	0	-0.017	-0.023	27.748	0.003	0.003	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.863	-0.930	30.917	0.131	0.131	0.000	0.000	0.000	0.000
102	A	113	PHE	0	-0.040	-0.005	29.433	0.001	0.001	0.000	0.000	0.000	0.000
103	A	114	ASP	-1	-0.752	-0.845	30.597	0.153	0.153	0.000	0.000	0.000	0.000
104	A	115	TYR	0	-0.011	-0.053	28.036	0.014	0.014	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.008	0.005	26.335	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	117	LEU	0	-0.001	-0.019	27.692	0.017	0.017	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.732	0.881	24.397	-0.282	-0.282	0.000	0.000	0.000	0.000
108	A	119	THR	0	0.000	-0.035	29.434	0.005	0.005	0.000	0.000	0.000	0.000
109	A	120	ARG	1	0.864	0.920	28.879	-0.183	-0.183	0.000	0.000	0.000	0.000
110	A	121	VAL	0	-0.005	0.026	33.856	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	122	PRO	0	0.020	0.003	37.551	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	123	ASP	-1	-0.770	-0.863	39.458	0.088	0.088	0.000	0.000	0.000	0.000
113	A	124	MET	0	0.006	0.000	41.745	0.004	0.004	0.000	0.000	0.000	0.000
114	A	125	SER	0	-0.110	-0.091	42.926	0.000	0.000	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.073	0.035	41.330	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	TYR	0	0.060	0.045	37.378	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	ARG	1	0.923	0.948	40.753	-0.087	-0.087	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.784	0.879	43.666	-0.094	-0.094	0.000	0.000	0.000	0.000
119	A	130	LEU	0	0.012	0.008	35.911	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	LEU	0	0.017	-0.023	39.768	0.003	0.003	0.000	0.000	0.000	0.000
121	A	132	GLY	0	0.033	0.001	41.168	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.859	-0.919	42.595	0.086	0.086	0.000	0.000	0.000	0.000
123	A	134	THR	0	-0.038	-0.010	38.483	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.004	0.027	35.015	0.005	0.005	0.000	0.000	0.000	0.000
125	A	136	LEU	0	-0.008	-0.009	38.613	0.002	0.002	0.000	0.000	0.000	0.000
126	A	137	ARG	1	0.832	0.929	40.968	-0.095	-0.095	0.000	0.000	0.000	0.000
127	A	138	LEU	0	0.033	0.032	34.513	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	PRO	0	-0.025	-0.023	36.137	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.028	0.020	36.603	0.005	0.005	0.000	0.000	0.000	0.000
130	A	141	VAL	0	0.006	-0.023	37.332	0.006	0.006	0.000	0.000	0.000	0.000
131	A	142	ASN	0	-0.120	-0.054	39.075	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.829	-0.925	39.379	0.104	0.104	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.048	-0.053	37.717	0.007	0.007	0.000	0.000	0.000	0.000
134	A	145	ARG	1	0.812	0.937	35.647	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	146	THR	0	-0.015	-0.003	36.575	0.010	0.010	0.000	0.000	0.000	0.000
136	A	147	TYR	0	-0.051	-0.046	34.411	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	148	VAL	0	0.010	0.000	34.984	0.008	0.008	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.030	-0.020	32.027	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	150	MET	0	-0.025	-0.016	35.079	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.921	-0.964	33.861	0.114	0.114	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.841	-0.891	29.766	0.182	0.182	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.068	0.033	28.249	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.873	0.926	19.959	-0.284	-0.284	0.000	0.000	0.000	0.000
144	A	155	GLN	0	0.023	-0.001	23.945	0.023	0.023	0.000	0.000	0.000	0.000
145	A	156	SER	0	-0.002	-0.007	19.536	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	157	ASN	0	0.046	0.037	17.129	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.865	0.924	14.967	-0.348	-0.348	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.077	0.053	10.500	0.005	0.005	0.000	0.000	0.000	0.000
149	A	160	VAL	0	0.014	-0.014	11.162	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.004	0.021	6.787	0.150	0.150	0.000	0.000	0.000	0.000
151	A	162	LYS	1	0.909	0.945	7.817	-0.959	-0.959	0.000	0.000	0.000	0.000
152	A	163	THR	0	0.038	0.020	7.554	0.132	0.132	0.000	0.000	0.000	0.000
153	A	164	ARG	1	1.022	1.032	6.793	-0.164	-0.164	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)