FMO DATABASE

FMODB ID: JQ9G9

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	OptAll
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	-1719643.422803
FMO2-HF: Nuclear repulsion	1654740.301028
FMO2-HF: Total energy	-64903.121775
FMO2-MP2: Total energy	-65091.794744

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.
-34.753	-36.427	25.768	-12.234	-11.857	0.096

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 : -0.888 / q_NPA : -0.927

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	-0.025	-0.018	3.875	-1.721	-0.183	-0.017	-0.738	-0.782	0.003
4	A	14	ILE	0	-0.008	0.000	6.485	-0.988	-0.988	0.000	0.000	0.000	0.000
5	A	15	VAL	0	-0.015	-0.003	8.826	-0.948	-0.948	0.000	0.000	0.000	0.000
6	A	16	THR	0	0.020	-0.038	12.291	-1.000	-1.000	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.757	0.802	13.983	-15.457	-15.457	0.000	0.000	0.000	0.000
8	A	18	ALA	0	-0.016	0.004	17.292	-0.857	-0.857	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.832	-0.878	13.651	18.492	18.492	0.000	0.000	0.000	0.000
10	A	20	TRP	0	-0.074	-0.040	16.066	-1.163	-1.163	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.062	-0.026	19.217	-0.645	-0.645	0.000	0.000	0.000	0.000
12	A	22	ALA	0	0.018	0.023	20.096	-0.547	-0.547	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.901	0.951	22.147	-10.375	-10.375	0.000	0.000	0.000	0.000
14	A	24	PRO	0	0.045	0.027	23.462	0.545	0.545	0.000	0.000	0.000	0.000
15	A	25	PRO	0	0.031	-0.004	23.135	-0.288	-0.288	0.000	0.000	0.000	0.000
16	A	26	ASN	0	-0.042	-0.026	25.923	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.023	0.008	28.794	-0.406	-0.406	0.000	0.000	0.000	0.000
18	A	27	ALA	0	0.006	0.010	28.379	0.342	0.342	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.032	-0.017	23.359	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.841	-0.888	25.697	10.924	10.924	0.000	0.000	0.000	0.000
21	A	30	SER	0	0.007	0.005	23.245	0.355	0.355	0.000	0.000	0.000	0.000
22	A	31	MET	0	-0.103	-0.029	19.427	-0.680	-0.680	0.000	0.000	0.000	0.000
23	A	32	VAL	0	0.008	-0.002	20.477	0.389	0.389	0.000	0.000	0.000	0.000
24	A	33	THR	0	-0.011	0.029	15.455	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	34	PRO	0	-0.018	-0.008	13.831	-0.533	-0.533	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.031	-0.020	15.516	-1.242	-1.242	0.000	0.000	0.000	0.000
27	A	36	PRO	0	0.004	0.002	16.388	0.962	0.962	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.857	0.935	18.165	-13.581	-13.581	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.034	0.020	14.600	0.695	0.695	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.033	-0.012	16.631	-0.789	-0.789	0.000	0.000	0.000	0.000
31	A	40	ILE	0	0.042	0.030	14.281	0.240	0.240	0.000	0.000	0.000	0.000
32	A	41	ALA	0	-0.007	-0.018	18.036	-1.080	-1.080	0.000	0.000	0.000	0.000
33	A	42	HIS	0	0.009	0.015	19.608	0.714	0.714	0.000	0.000	0.000	0.000
34	A	43	THR	0	0.006	-0.004	21.094	-0.322	-0.322	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.021	0.007	23.643	-0.469	-0.469	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.035	0.028	25.901	-0.497	-0.497	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.013	-0.013	26.596	0.126	0.126	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.049	0.016	23.336	0.358	0.358	0.000	0.000	0.000	0.000
39	A	48	CYS	0	-0.133	-0.010	18.200	-0.276	-0.276	0.000	0.000	0.000	0.000
40	A	49	ALA	0	0.024	0.001	21.066	0.403	0.403	0.000	0.000	0.000	0.000
41	A	50	ASP	-1	-0.768	-0.848	20.236	12.335	12.335	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.784	-0.885	16.948	16.105	16.105	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.028	-0.006	19.484	0.081	0.081	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.005	-0.048	22.920	0.088	0.088	0.000	0.000	0.000	0.000
45	A	55	SER	0	0.081	0.048	19.303	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	56	GLN	0	0.000	-0.004	20.211	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	57	HIS	0	-0.056	-0.035	22.094	-0.582	-0.582	0.000	0.000	0.000	0.000
48	A	58	MET	0	0.017	0.038	17.230	-0.225	-0.225	0.000	0.000	0.000	0.000
49	A	59	ARG	1	0.838	0.907	21.118	-12.544	-12.544	0.000	0.000	0.000	0.000
50	A	60	ASN	0	-0.031	-0.006	24.053	-0.475	-0.475	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.029	0.021	21.734	-0.424	-0.424	0.000	0.000	0.000	0.000
52	A	62	GLN	0	0.028	0.018	22.950	-0.391	-0.391	0.000	0.000	0.000	0.000
53	A	63	ASN	0	-0.018	-0.026	24.793	-0.522	-0.522	0.000	0.000	0.000	0.000
54	A	64	PHE	0	0.005	0.013	28.153	-0.430	-0.430	0.000	0.000	0.000	0.000
55	A	65	GLN	0	0.029	-0.003	24.128	0.106	0.106	0.000	0.000	0.000	0.000
56	A	66	MET	0	-0.028	0.018	26.744	-0.122	-0.122	0.000	0.000	0.000	0.000
57	A	67	SER	0	-0.049	-0.038	29.487	-0.393	-0.393	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.844	0.916	31.960	-8.752	-8.752	0.000	0.000	0.000	0.000
59	A	69	GLN	0	0.030	0.013	28.405	0.084	0.084	0.000	0.000	0.000	0.000
60	A	70	LYS	1	0.868	0.963	31.922	-8.441	-8.441	0.000	0.000	0.000	0.000
61	A	71	PHE	0	0.019	0.013	26.209	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	72	SER	0	0.001	-0.017	26.877	-0.087	-0.087	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.704	-0.833	21.541	13.423	13.423	0.000	0.000	0.000	0.000
64	A	74	ILE	0	-0.021	0.006	19.816	-0.247	-0.247	0.000	0.000	0.000	0.000
65	A	75	GLY	0	0.011	0.008	21.804	0.281	0.281	0.000	0.000	0.000	0.000
66	A	76	TYR	0	-0.022	-0.006	17.680	-0.257	-0.257	0.000	0.000	0.000	0.000
67	A	77	HIS	0	0.010	0.016	14.590	0.100	0.100	0.000	0.000	0.000	0.000
68	A	78	TYR	0	-0.023	-0.024	9.436	0.752	0.752	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.032	-0.022	13.856	-1.281	-1.281	0.000	0.000	0.000	0.000
70	A	80	ILE	0	0.001	0.014	11.660	1.022	1.022	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.043	0.013	14.444	-1.187	-1.187	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.041	0.002	15.986	0.663	0.663	0.000	0.000	0.000	0.000
73	A	83	ASN	0	-0.028	-0.031	16.174	0.183	0.183	0.000	0.000	0.000	0.000
74	A	84	GLY	0	-0.007	-0.006	13.504	0.333	0.333	0.000	0.000	0.000	0.000
75	A	85	LYS	1	0.863	0.928	11.268	-16.144	-16.144	0.000	0.000	0.000	0.000
76	A	86	VAL	0	0.058	0.030	8.163	-1.553	-1.553	0.000	0.000	0.000	0.000
77	A	87	TYR	0	-0.023	-0.015	10.931	-0.301	-0.301	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.826	-0.907	12.659	19.505	19.505	0.000	0.000	0.000	0.000
79	A	89	GLY	0	0.011	0.007	13.637	-1.289	-1.289	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.780	0.872	16.731	-13.253	-13.253	0.000	0.000	0.000	0.000
81	A	91	SER	0	0.082	0.032	15.403	1.345	1.345	0.000	0.000	0.000	0.000
82	A	92	PRO	0	0.050	0.005	12.460	-1.036	-1.036	0.000	0.000	0.000	0.000
83	A	93	SER	0	-0.001	0.008	15.717	-0.394	-0.394	0.000	0.000	0.000	0.000
84	A	94	GLN	0	0.014	0.008	18.608	-0.515	-0.515	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.802	0.858	20.233	-10.881	-10.881	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.039	0.032	21.546	0.007	0.007	0.000	0.000	0.000	0.000
87	A	97	ALA	0	-0.086	-0.057	22.129	-0.598	-0.598	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.012	-0.007	20.322	-0.192	-0.192	0.000	0.000	0.000	0.000
89	A	99	ALA	0	0.026	0.010	24.782	-0.307	-0.307	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.022	0.021	26.594	-0.234	-0.234	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.008	0.000	28.544	0.236	0.236	0.000	0.000	0.000	0.000
92	A	102	ASN	0	-0.009	-0.016	26.579	0.068	0.068	0.000	0.000	0.000	0.000
93	A	103	ASN	0	-0.008	0.003	23.783	0.808	0.808	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.730	-0.847	22.610	12.480	12.480	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.021	0.014	21.145	0.032	0.032	0.000	0.000	0.000	0.000
96	A	106	SER	0	-0.032	-0.035	19.345	0.568	0.568	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.036	0.017	11.658	-0.535	-0.535	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.003	0.000	16.387	0.060	0.060	0.000	0.000	0.000	0.000
99	A	109	ILE	0	0.013	-0.003	11.823	0.423	0.423	0.000	0.000	0.000	0.000
100	A	110	ALA	0	-0.013	-0.009	15.626	-0.587	-0.587	0.000	0.000	0.000	0.000
101	A	111	PHE	0	0.041	0.015	14.477	0.312	0.312	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.012	-0.033	17.859	-0.978	-0.978	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.003	-0.015	20.270	0.016	0.016	0.000	0.000	0.000	0.000
104	A	114	ASN	0	-0.081	-0.043	23.458	0.073	0.073	0.000	0.000	0.000	0.000
105	A	115	PHE	0	0.027	0.003	21.080	0.037	0.037	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.798	-0.878	24.723	10.475	10.475	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.927	-0.958	27.864	9.313	9.313	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.845	0.923	22.523	-12.215	-12.215	0.000	0.000	0.000	0.000
109	A	119	ALA	0	0.072	0.038	20.502	0.154	0.154	0.000	0.000	0.000	0.000
110	A	120	PRO	0	0.004	0.004	17.751	-0.439	-0.439	0.000	0.000	0.000	0.000
111	A	121	ASN	0	-0.024	-0.020	18.090	-0.596	-0.596	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.871	0.917	13.284	-18.615	-18.615	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.798	-0.895	12.790	18.383	18.383	0.000	0.000	0.000	0.000
114	A	124	ALA	0	-0.008	0.009	11.832	1.470	1.470	0.000	0.000	0.000	0.000
115	A	125	LEU	0	-0.018	-0.022	12.663	0.861	0.861	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.826	-0.896	9.623	21.989	21.989	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.076	0.046	7.804	2.397	2.397	0.000	0.000	0.000	0.000
118	A	128	ALA	0	-0.018	-0.018	7.933	2.483	2.483	0.000	0.000	0.000	0.000
119	A	129	LYS	1	0.837	0.913	8.628	-21.175	-21.175	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.880	-0.943	3.833	36.171	36.580	0.006	-0.130	-0.284	0.001
121	A	131	LEU	0	-0.020	-0.010	4.313	8.780	9.069	0.004	-0.038	-0.255	0.000
122	A	132	LEU	0	-0.040	-0.018	6.633	0.141	0.141	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.852	-0.918	4.318	61.921	62.243	0.000	-0.060	-0.262	0.000
124	A	134	GLN	0	-0.004	-0.015	2.402	1.436	4.299	2.907	-2.666	-3.103	-0.013
125	A	135	ALA	0	-0.008	-0.009	4.388	-4.670	-4.593	0.001	-0.041	-0.036	0.000
126	A	136	VAL	0	-0.021	-0.006	7.975	-3.152	-3.152	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.787	0.869	1.769	-131.378	-138.690	22.868	-8.545	-7.011	0.105
128	A	138	GLN	0	-0.055	-0.020	3.974	-7.884	-7.744	-0.001	-0.016	-0.124	0.000
129	A	139	ALA	0	-0.017	-0.004	7.908	-3.885	-3.885	0.000	0.000	0.000	0.000
130	A	140	GLN	0	0.062	0.047	8.255	-4.261	-4.261	0.000	0.000	0.000	0.000
131	A	141	LEU	0	-0.051	-0.011	11.087	-2.501	-2.501	0.000	0.000	0.000	0.000
132	A	142	VAL	0	-0.018	-0.005	12.146	1.383	1.383	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.869	-0.948	12.466	24.506	24.506	0.000	0.000	0.000	0.000
134	A	144	GLY	0	-0.008	-0.001	13.491	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	145	TYR	0	-0.044	-0.023	12.320	-0.924	-0.924	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.889	0.945	16.847	-16.373	-16.373	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.019	0.009	14.640	0.260	0.260	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.026	-0.006	17.775	-0.893	-0.893	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.035	0.013	19.531	0.669	0.669	0.000	0.000	0.000	0.000
140	A	150	HIS	0	-0.026	-0.042	21.942	-0.193	-0.193	0.000	0.000	0.000	0.000
141	A	151	ARG	1	0.771	0.844	23.640	-11.445	-11.445	0.000	0.000	0.000	0.000
142	A	152	GLN	0	0.036	0.014	23.399	0.096	0.096	0.000	0.000	0.000	0.000
143	A	153	VAL	0	-0.012	-0.003	23.772	-0.192	-0.192	0.000	0.000	0.000	0.000
144	A	154	SER	0	-0.030	-0.013	26.782	-0.376	-0.376	0.000	0.000	0.000	0.000
145	A	155	ALA	0	0.035	0.028	28.809	0.037	0.037	0.000	0.000	0.000	0.000
146	A	156	THR	0	-0.032	-0.017	26.991	-0.171	-0.171	0.000	0.000	0.000	0.000
147	A	157	LYS	1	0.879	0.902	29.170	-9.789	-9.789	0.000	0.000	0.000	0.000
148	A	158	SER	0	-0.016	0.013	23.914	0.422	0.422	0.000	0.000	0.000	0.000
149	A	159	PRO	0	0.007	-0.004	20.993	-0.123	-0.123	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.030	0.015	23.021	0.100	0.100	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.750	-0.849	24.846	10.871	10.871	0.000	0.000	0.000	0.000
152	A	162	ALA	0	-0.024	0.000	24.956	0.298	0.298	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.040	-0.013	17.890	0.428	0.428	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.009	-0.013	20.748	0.726	0.726	0.000	0.000	0.000	0.000
155	A	165	ALA	0	0.058	0.018	22.437	0.299	0.299	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.044	-0.004	18.514	0.171	0.171	0.000	0.000	0.000	0.000
157	A	167	ILE	0	-0.005	-0.006	16.863	0.464	0.464	0.000	0.000	0.000	0.000
158	A	168	GLN	0	-0.031	-0.024	18.691	0.195	0.195	0.000	0.000	0.000	0.000
159	A	169	GLN	0	-0.069	-0.037	19.171	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	170	TRP	0	-0.053	-0.015	13.235	1.017	1.017	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.041	0.004	12.776	-0.857	-0.857	0.000	0.000	0.000	0.000
162	A	172	ASN	0	-0.024	-0.012	14.789	-0.102	-0.102	0.000	0.000	0.000	0.000
163	A	173	TRP	0	-0.016	0.020	17.440	-0.558	-0.558	0.000	0.000	0.000	0.000
164	A	174	SER	0	-0.039	-0.045	19.712	-0.449	-0.449	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.915	-0.958	22.923	11.046	11.046	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.846	-0.898	24.062	12.814	12.814	0.000	0.000	0.000	0.000
167	A	177	MET	0	-0.013	-0.003	26.934	0.377	0.377	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.070	-0.016	26.074	-0.420	-0.420	0.000	0.000	0.000	0.000

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