FMO DATABASE

FMODB ID: NNGQQ

Calculation Name: 2RKQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RKQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VS97

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	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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1722207.445362
FMO2-HF: Nuclear repulsion	1657304.544678
FMO2-HF: Total energy	-64902.900684
FMO2-MP2: Total energy	-65091.679638

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:11:GLU)

Summations of interaction energy for fragment #1(A:11: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.
-17.184	-16.02	19.011	-10.405	-9.772	0.081

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.909 / q_NPA : -0.944

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	13	PRO	0	-0.021	-0.007	3.803	-1.661	0.141	-0.021	-0.843	-0.939	0.003
4	A	14	ILE	0	-0.007	-0.006	5.905	-0.971	-0.971	0.000	0.000	0.000	0.000
5	A	15	VAL	0	-0.029	-0.009	8.727	-0.870	-0.870	0.000	0.000	0.000	0.000
6	A	16	THR	0	0.013	-0.041	11.747	-1.017	-1.017	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.778	0.824	13.735	-15.263	-15.263	0.000	0.000	0.000	0.000
8	A	18	ALA	0	-0.019	-0.010	17.217	-0.735	-0.735	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.830	-0.877	12.948	18.473	18.473	0.000	0.000	0.000	0.000
10	A	20	TRP	0	-0.075	-0.031	16.038	-1.043	-1.043	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.080	-0.034	18.965	-0.664	-0.664	0.000	0.000	0.000	0.000
12	A	22	ALA	0	0.008	0.017	20.162	-0.554	-0.554	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.912	0.956	22.154	-10.368	-10.368	0.000	0.000	0.000	0.000
14	A	24	PRO	0	0.027	0.016	23.846	0.482	0.482	0.000	0.000	0.000	0.000
15	A	25	PRO	0	0.037	0.001	23.411	-0.291	-0.291	0.000	0.000	0.000	0.000
16	A	26	ASN	0	-0.049	-0.020	26.180	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.056	0.019	29.918	-0.201	-0.201	0.000	0.000	0.000	0.000
18	A	27	ALA	0	-0.021	-0.006	28.541	0.358	0.358	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.034	-0.021	23.696	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.837	-0.897	26.307	10.502	10.502	0.000	0.000	0.000	0.000
21	A	30	SER	0	-0.004	-0.007	23.423	0.378	0.378	0.000	0.000	0.000	0.000
22	A	31	MET	0	-0.098	-0.018	19.356	-0.564	-0.564	0.000	0.000	0.000	0.000
23	A	32	VAL	0	0.000	-0.001	20.778	0.274	0.274	0.000	0.000	0.000	0.000
24	A	33	THR	0	-0.015	0.017	15.403	-0.263	-0.263	0.000	0.000	0.000	0.000
25	A	34	PRO	0	-0.003	-0.009	14.261	-0.494	-0.494	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.050	-0.032	15.645	-1.164	-1.164	0.000	0.000	0.000	0.000
27	A	36	PRO	0	0.010	0.003	16.651	0.892	0.892	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.913	0.969	18.406	-13.113	-13.113	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.033	0.031	14.364	0.475	0.475	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.021	-0.009	16.365	-0.671	-0.671	0.000	0.000	0.000	0.000
31	A	40	ILE	0	0.031	0.018	14.568	0.380	0.380	0.000	0.000	0.000	0.000
32	A	41	ALA	0	-0.019	-0.020	18.182	-0.975	-0.975	0.000	0.000	0.000	0.000
33	A	42	HIS	0	0.011	0.029	19.399	0.739	0.739	0.000	0.000	0.000	0.000
34	A	43	THR	0	0.011	-0.004	20.873	-0.345	-0.345	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.027	0.002	23.434	-0.460	-0.460	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.023	0.023	25.617	-0.466	-0.466	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.002	-0.008	26.537	0.072	0.072	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.033	0.004	23.309	0.373	0.373	0.000	0.000	0.000	0.000
39	A	48	CYS	0	-0.098	-0.012	18.488	-0.261	-0.261	0.000	0.000	0.000	0.000
40	A	49	ALA	0	0.039	0.007	20.732	0.478	0.478	0.000	0.000	0.000	0.000
41	A	50	ASP	-1	-0.781	-0.856	20.284	12.010	12.010	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.780	-0.887	16.713	16.017	16.017	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.036	-0.005	19.276	0.027	0.027	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.001	-0.041	22.682	0.018	0.018	0.000	0.000	0.000	0.000
45	A	55	SER	0	0.085	0.058	19.499	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	56	GLN	0	-0.006	-0.008	20.474	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	57	HIS	0	-0.051	-0.031	22.287	-0.567	-0.567	0.000	0.000	0.000	0.000
48	A	58	MET	0	0.020	0.037	17.580	-0.205	-0.205	0.000	0.000	0.000	0.000
49	A	59	ARG	1	0.846	0.909	21.479	-12.309	-12.309	0.000	0.000	0.000	0.000
50	A	60	ASN	0	-0.037	-0.015	24.318	-0.427	-0.427	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.025	0.017	21.747	-0.399	-0.399	0.000	0.000	0.000	0.000
52	A	62	GLN	0	0.030	0.014	23.110	-0.305	-0.305	0.000	0.000	0.000	0.000
53	A	63	ASN	0	0.023	0.002	24.911	-0.315	-0.315	0.000	0.000	0.000	0.000
54	A	64	PHE	0	-0.011	0.000	28.278	-0.433	-0.433	0.000	0.000	0.000	0.000
55	A	65	GLN	0	0.035	0.004	24.165	0.103	0.103	0.000	0.000	0.000	0.000
56	A	66	MET	0	-0.041	0.024	26.739	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	67	SER	0	-0.059	-0.032	29.493	-0.384	-0.384	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.864	0.914	32.167	-8.596	-8.596	0.000	0.000	0.000	0.000
59	A	69	GLN	0	0.014	0.011	28.530	0.063	0.063	0.000	0.000	0.000	0.000
60	A	70	LYS	1	0.871	0.959	32.062	-8.317	-8.317	0.000	0.000	0.000	0.000
61	A	71	PHE	0	-0.002	-0.004	26.030	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	72	SER	0	0.029	0.009	26.835	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.718	-0.845	21.716	13.243	13.243	0.000	0.000	0.000	0.000
64	A	74	ILE	0	-0.008	0.000	20.022	-0.293	-0.293	0.000	0.000	0.000	0.000
65	A	75	GLY	0	0.010	0.012	22.032	0.237	0.237	0.000	0.000	0.000	0.000
66	A	76	TYR	0	-0.021	-0.008	17.658	-0.205	-0.205	0.000	0.000	0.000	0.000
67	A	77	HIS	0	0.022	0.026	14.576	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	78	TYR	0	-0.015	-0.016	9.947	0.814	0.814	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.039	-0.023	13.813	-1.056	-1.056	0.000	0.000	0.000	0.000
70	A	80	ILE	0	-0.005	0.019	11.469	0.709	0.709	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.036	0.014	14.418	-1.121	-1.121	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.043	0.006	15.876	0.670	0.670	0.000	0.000	0.000	0.000
73	A	83	ASN	0	-0.035	-0.043	16.151	0.179	0.179	0.000	0.000	0.000	0.000
74	A	84	GLY	0	-0.006	-0.006	13.246	0.388	0.388	0.000	0.000	0.000	0.000
75	A	85	LYS	1	0.859	0.934	11.239	-16.147	-16.147	0.000	0.000	0.000	0.000
76	A	86	VAL	0	0.067	0.034	8.204	-1.411	-1.411	0.000	0.000	0.000	0.000
77	A	87	TYR	0	-0.029	-0.018	11.100	0.099	0.099	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.828	-0.910	12.766	19.012	19.012	0.000	0.000	0.000	0.000
79	A	89	GLY	0	0.002	0.000	13.969	-1.213	-1.213	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.798	0.881	17.039	-12.678	-12.678	0.000	0.000	0.000	0.000
81	A	91	SER	0	0.085	0.031	15.814	1.150	1.150	0.000	0.000	0.000	0.000
82	A	92	PRO	0	0.072	0.022	12.652	-0.936	-0.936	0.000	0.000	0.000	0.000
83	A	93	SER	0	-0.007	0.009	15.898	-0.227	-0.227	0.000	0.000	0.000	0.000
84	A	94	GLN	0	-0.024	-0.010	18.707	-0.513	-0.513	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.802	0.874	20.312	-10.662	-10.662	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.050	0.022	21.382	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	97	ALA	0	-0.084	-0.049	22.030	-0.536	-0.536	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.007	-0.017	20.084	-0.110	-0.110	0.000	0.000	0.000	0.000
89	A	99	ALA	0	0.002	0.002	24.694	-0.204	-0.204	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.027	0.027	26.591	-0.247	-0.247	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.013	-0.003	28.423	0.248	0.248	0.000	0.000	0.000	0.000
92	A	102	ASN	0	-0.027	-0.022	26.288	0.108	0.108	0.000	0.000	0.000	0.000
93	A	103	ASN	0	0.024	0.018	24.052	0.714	0.714	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.770	-0.866	22.966	12.003	12.003	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.035	0.017	21.236	0.068	0.068	0.000	0.000	0.000	0.000
96	A	106	SER	0	-0.033	-0.031	19.110	0.459	0.459	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.024	0.018	11.567	-0.360	-0.360	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.009	-0.006	16.263	-0.087	-0.087	0.000	0.000	0.000	0.000
99	A	109	ILE	0	0.012	-0.001	11.581	0.322	0.322	0.000	0.000	0.000	0.000
100	A	110	ALA	0	-0.015	-0.008	15.367	-0.702	-0.702	0.000	0.000	0.000	0.000
101	A	111	PHE	0	0.042	0.016	14.560	0.519	0.519	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.017	-0.035	17.803	-0.973	-0.973	0.000	0.000	0.000	0.000
103	A	113	GLY	0	-0.003	-0.007	20.067	0.136	0.136	0.000	0.000	0.000	0.000
104	A	114	ASN	0	-0.069	-0.043	23.167	0.090	0.090	0.000	0.000	0.000	0.000
105	A	115	PHE	0	0.013	-0.007	20.587	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.797	-0.882	24.586	10.237	10.237	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.944	-0.969	27.841	9.175	9.175	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.928	0.977	23.936	-11.523	-11.523	0.000	0.000	0.000	0.000
109	A	119	ALA	0	0.054	0.020	20.983	0.106	0.106	0.000	0.000	0.000	0.000
110	A	120	PRO	0	-0.024	-0.010	17.742	-0.279	-0.279	0.000	0.000	0.000	0.000
111	A	121	ASN	0	-0.029	-0.021	17.783	-0.474	-0.474	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.878	0.925	12.874	-18.847	-18.847	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.819	-0.905	12.718	18.278	18.278	0.000	0.000	0.000	0.000
114	A	124	ALA	0	-0.015	0.003	12.036	1.296	1.296	0.000	0.000	0.000	0.000
115	A	125	LEU	0	-0.017	-0.022	12.626	0.956	0.956	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.812	-0.899	9.420	22.272	22.272	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.089	0.058	8.165	2.406	2.406	0.000	0.000	0.000	0.000
118	A	128	ALA	0	-0.026	-0.023	7.942	2.140	2.140	0.000	0.000	0.000	0.000
119	A	129	LYS	1	0.854	0.918	9.243	-20.906	-20.906	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.882	-0.940	4.352	35.543	35.804	0.000	-0.047	-0.214	0.000
121	A	131	LEU	0	-0.032	-0.018	4.516	5.788	5.948	-0.001	-0.011	-0.148	0.000
122	A	132	LEU	0	-0.049	-0.023	6.365	0.321	0.321	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.838	-0.906	4.553	61.358	61.619	-0.001	-0.017	-0.243	0.000
124	A	134	GLN	0	0.005	-0.003	2.587	6.202	8.391	2.538	-1.892	-2.835	-0.018
125	A	135	ALA	0	0.000	-0.009	4.555	-2.894	-2.850	-0.001	-0.013	-0.030	0.000
126	A	136	VAL	0	-0.015	-0.004	8.135	-2.487	-2.487	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.783	0.876	1.680	-122.883	-126.538	16.498	-7.562	-5.281	0.096
128	A	138	GLN	0	-0.058	-0.029	3.923	-6.441	-6.339	-0.001	-0.020	-0.082	0.000
129	A	139	ALA	0	-0.025	-0.002	7.983	-3.291	-3.291	0.000	0.000	0.000	0.000
130	A	140	GLN	0	0.044	0.032	8.807	-3.676	-3.676	0.000	0.000	0.000	0.000
131	A	141	LEU	0	-0.043	-0.007	11.459	-2.286	-2.286	0.000	0.000	0.000	0.000
132	A	142	VAL	0	-0.012	0.001	12.710	1.333	1.333	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.857	-0.947	12.527	24.104	24.104	0.000	0.000	0.000	0.000
134	A	144	GLY	0	-0.031	-0.004	13.795	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	145	TYR	0	-0.049	-0.030	12.594	-0.808	-0.808	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.948	0.975	17.128	-14.586	-14.586	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.009	0.004	15.038	0.369	0.369	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.015	-0.006	18.137	-0.759	-0.759	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.044	0.013	19.880	0.550	0.550	0.000	0.000	0.000	0.000
140	A	150	HIS	0	-0.013	-0.031	22.019	-0.222	-0.222	0.000	0.000	0.000	0.000
141	A	151	ARG	1	0.767	0.848	23.486	-11.178	-11.178	0.000	0.000	0.000	0.000
142	A	152	GLN	0	0.018	0.006	23.716	0.081	0.081	0.000	0.000	0.000	0.000
143	A	153	VAL	0	-0.004	0.000	23.739	-0.204	-0.204	0.000	0.000	0.000	0.000
144	A	154	SER	0	-0.027	-0.006	26.730	-0.374	-0.374	0.000	0.000	0.000	0.000
145	A	155	ALA	0	0.040	0.028	28.663	0.037	0.037	0.000	0.000	0.000	0.000
146	A	156	THR	0	-0.026	-0.017	26.801	-0.140	-0.140	0.000	0.000	0.000	0.000
147	A	157	LYS	1	0.871	0.904	29.174	-9.631	-9.631	0.000	0.000	0.000	0.000
148	A	158	SER	0	-0.014	0.017	23.768	0.416	0.416	0.000	0.000	0.000	0.000
149	A	159	PRO	0	0.002	-0.014	21.168	-0.146	-0.146	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.034	0.008	23.130	0.170	0.170	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.736	-0.843	24.925	10.641	10.641	0.000	0.000	0.000	0.000
152	A	162	ALA	0	-0.025	0.004	24.994	0.240	0.240	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.032	-0.013	17.867	0.424	0.424	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.008	-0.014	20.991	0.673	0.673	0.000	0.000	0.000	0.000
155	A	165	ALA	0	0.062	0.027	22.739	0.283	0.283	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.028	-0.008	19.006	0.201	0.201	0.000	0.000	0.000	0.000
157	A	167	ILE	0	-0.009	-0.006	17.107	0.506	0.506	0.000	0.000	0.000	0.000
158	A	168	GLN	0	-0.034	-0.025	19.050	0.207	0.207	0.000	0.000	0.000	0.000
159	A	169	GLN	0	-0.075	-0.040	19.899	0.077	0.077	0.000	0.000	0.000	0.000
160	A	170	TRP	0	-0.071	-0.024	13.479	0.999	0.999	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.043	0.008	13.792	-0.842	-0.842	0.000	0.000	0.000	0.000
162	A	172	ASN	0	-0.027	-0.015	15.486	-0.100	-0.100	0.000	0.000	0.000	0.000
163	A	173	TRP	0	-0.012	0.024	18.291	-0.603	-0.603	0.000	0.000	0.000	0.000
164	A	174	SER	0	-0.078	-0.064	20.214	-0.469	-0.469	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.898	-0.955	23.317	10.786	10.786	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.910	-0.919	24.644	12.260	12.260	0.000	0.000	0.000	0.000
167	A	177	MET	0	-0.011	0.002	27.090	0.387	0.387	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.066	-0.025	25.772	-0.366	-0.366	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)