FMO DATABASE

FMODB ID: GNR91

Calculation Name: 2PQA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PQA

Chain ID: A

ChEMBL ID:

UniProt ID: P15927

Base Structure: X-ray

Registration Date: 2023-03-13

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1115255.914397
FMO2-HF: Nuclear repulsion	1063446.171587
FMO2-HF: Total energy	-51809.74281
FMO2-MP2: Total energy	-51959.18229

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:42:ARG)

Summations of interaction energy for fragment #1(A:42:ARG)

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.
-72.514	-70.956	-0.012	-0.779	-0.767	0.001

Interaction energy analysis for fragmet #1(A:42:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.972 / q_NPA : 0.961

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	44	GLN	0	0.047	0.009	3.819	0.811	2.369	-0.012	-0.779	-0.767	0.001
4	A	45	HIS	0	-0.068	-0.028	5.955	1.083	1.083	0.000	0.000	0.000	0.000
5	A	46	ILE	0	0.022	0.018	7.620	-0.198	-0.198	0.000	0.000	0.000	0.000
6	A	47	VAL	0	-0.008	0.003	10.897	0.456	0.456	0.000	0.000	0.000	0.000
7	A	48	PRO	0	0.020	0.038	13.304	0.176	0.176	0.000	0.000	0.000	0.000
8	A	49	CYS	0	-0.071	-0.054	16.246	-0.426	-0.426	0.000	0.000	0.000	0.000
9	A	50	THR	0	0.060	0.024	19.153	0.282	0.282	0.000	0.000	0.000	0.000
10	A	51	ILE	0	0.045	0.009	21.501	-0.622	-0.622	0.000	0.000	0.000	0.000
11	A	52	SER	0	0.020	-0.004	22.955	-0.407	-0.407	0.000	0.000	0.000	0.000
12	A	53	GLN	0	0.047	0.030	19.177	-0.344	-0.344	0.000	0.000	0.000	0.000
13	A	54	LEU	0	0.034	0.027	17.544	-0.710	-0.710	0.000	0.000	0.000	0.000
14	A	55	LEU	0	-0.063	-0.036	19.707	-0.396	-0.396	0.000	0.000	0.000	0.000
15	A	56	SER	0	-0.065	-0.042	20.421	-0.165	-0.165	0.000	0.000	0.000	0.000
16	A	57	ALA	0	0.006	0.022	16.318	-0.257	-0.257	0.000	0.000	0.000	0.000
17	A	58	THR	0	-0.008	0.005	17.523	0.353	0.353	0.000	0.000	0.000	0.000
18	A	59	LEU	0	-0.010	-0.011	15.540	-0.841	-0.841	0.000	0.000	0.000	0.000
19	A	60	VAL	0	-0.035	-0.016	14.263	1.147	1.147	0.000	0.000	0.000	0.000
20	A	61	ASP	-1	-0.871	-0.928	12.454	-21.859	-21.859	0.000	0.000	0.000	0.000
21	A	62	GLU	-1	-0.969	-0.999	12.191	-20.965	-20.965	0.000	0.000	0.000	0.000
22	A	63	VAL	0	-0.047	-0.011	9.094	-1.090	-1.090	0.000	0.000	0.000	0.000
23	A	64	PHE	0	-0.042	-0.029	12.180	1.879	1.879	0.000	0.000	0.000	0.000
24	A	65	ARG	1	0.868	0.918	9.644	25.903	25.903	0.000	0.000	0.000	0.000
25	A	66	ILE	0	0.013	0.008	13.285	1.679	1.679	0.000	0.000	0.000	0.000
26	A	67	GLY	0	0.035	0.023	14.065	-0.667	-0.667	0.000	0.000	0.000	0.000
27	A	68	ASN	0	-0.029	-0.030	12.708	-0.331	-0.331	0.000	0.000	0.000	0.000
28	A	69	VAL	0	-0.013	-0.001	8.897	-2.607	-2.607	0.000	0.000	0.000	0.000
29	A	70	GLU	-1	-0.825	-0.902	6.727	-35.710	-35.710	0.000	0.000	0.000	0.000
30	A	71	ILE	0	-0.030	-0.010	8.227	-0.986	-0.986	0.000	0.000	0.000	0.000
31	A	72	SER	0	0.008	-0.001	8.805	0.810	0.810	0.000	0.000	0.000	0.000
32	A	73	GLN	0	-0.004	-0.016	9.669	2.442	2.442	0.000	0.000	0.000	0.000
33	A	74	VAL	0	0.027	0.012	11.983	-0.347	-0.347	0.000	0.000	0.000	0.000
34	A	75	THR	0	0.003	-0.007	15.024	0.256	0.256	0.000	0.000	0.000	0.000
35	A	76	ILE	0	-0.046	-0.003	18.059	-0.117	-0.117	0.000	0.000	0.000	0.000
36	A	77	VAL	0	0.004	-0.005	21.469	0.109	0.109	0.000	0.000	0.000	0.000
37	A	78	GLY	0	-0.002	-0.004	24.873	0.057	0.057	0.000	0.000	0.000	0.000
38	A	79	ILE	0	-0.013	-0.003	28.105	0.026	0.026	0.000	0.000	0.000	0.000
39	A	80	ILE	0	0.010	0.014	29.688	-0.153	-0.153	0.000	0.000	0.000	0.000
40	A	81	ARG	1	0.798	0.887	31.947	8.671	8.671	0.000	0.000	0.000	0.000
41	A	82	HIS	0	0.003	-0.007	33.307	0.335	0.335	0.000	0.000	0.000	0.000
42	A	83	ALA	0	0.034	0.004	32.747	-0.334	-0.334	0.000	0.000	0.000	0.000
43	A	84	GLU	-1	-0.993	-0.980	33.018	-8.603	-8.603	0.000	0.000	0.000	0.000
44	A	85	LYS	1	0.973	0.975	32.959	7.579	7.579	0.000	0.000	0.000	0.000
45	A	86	ALA	0	0.038	0.025	31.251	0.189	0.189	0.000	0.000	0.000	0.000
46	A	87	PRO	0	-0.038	-0.031	32.815	0.026	0.026	0.000	0.000	0.000	0.000
47	A	88	THR	0	-0.008	-0.010	28.579	0.054	0.054	0.000	0.000	0.000	0.000
48	A	89	ASN	0	-0.051	-0.014	25.889	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	90	ILE	0	0.033	0.031	28.532	0.364	0.364	0.000	0.000	0.000	0.000
50	A	91	VAL	0	-0.006	-0.002	28.085	-0.515	-0.515	0.000	0.000	0.000	0.000
51	A	92	TYR	0	0.060	0.043	27.383	0.477	0.477	0.000	0.000	0.000	0.000
52	A	93	LYS	1	0.853	0.923	28.432	9.401	9.401	0.000	0.000	0.000	0.000
53	A	94	ILE	0	0.019	0.005	25.658	0.242	0.242	0.000	0.000	0.000	0.000
54	A	95	ASP	-1	-0.822	-0.901	27.927	-9.294	-9.294	0.000	0.000	0.000	0.000
55	A	96	ASP	-1	-0.696	-0.822	25.436	-11.020	-11.020	0.000	0.000	0.000	0.000
56	A	97	MET	0	0.013	-0.011	28.520	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	98	THR	0	-0.131	-0.067	26.339	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	99	ALA	0	-0.015	-0.014	27.554	-0.128	-0.128	0.000	0.000	0.000	0.000
59	A	100	ALA	0	0.004	0.015	29.473	0.239	0.239	0.000	0.000	0.000	0.000
60	A	101	PRO	0	0.028	0.004	28.743	-0.303	-0.303	0.000	0.000	0.000	0.000
61	A	102	MET	0	-0.046	0.003	22.198	-0.224	-0.224	0.000	0.000	0.000	0.000
62	A	103	ASP	-1	-0.866	-0.926	26.161	-10.228	-10.228	0.000	0.000	0.000	0.000
63	A	104	VAL	0	0.000	-0.008	22.610	-0.642	-0.642	0.000	0.000	0.000	0.000
64	A	105	ARG	1	0.893	0.942	22.968	12.575	12.575	0.000	0.000	0.000	0.000
65	A	106	GLN	0	0.042	0.010	23.409	-0.983	-0.983	0.000	0.000	0.000	0.000
66	A	107	TRP	0	-0.026	-0.021	22.285	0.057	0.057	0.000	0.000	0.000	0.000
67	A	108	VAL	0	-0.015	-0.012	26.553	-0.116	-0.116	0.000	0.000	0.000	0.000
68	A	109	ASP	-1	-0.856	-0.932	29.367	-9.245	-9.245	0.000	0.000	0.000	0.000
69	A	110	THR	0	-0.083	-0.062	31.217	0.037	0.037	0.000	0.000	0.000	0.000
70	A	111	ASP	-1	-0.954	-0.956	34.435	-7.746	-7.746	0.000	0.000	0.000	0.000
71	A	112	ASP	-1	-0.887	-0.943	32.682	-8.853	-8.853	0.000	0.000	0.000	0.000
72	A	113	THR	0	-0.244	-0.173	32.664	0.178	0.178	0.000	0.000	0.000	0.000
73	A	114	SER	0	-0.175	-0.132	29.330	0.022	0.022	0.000	0.000	0.000	0.000
74	A	115	SER	-1	-0.559	-0.672	28.256	-10.051	-10.051	0.000	0.000	0.000	0.000
75	A	116	GLU	-1	-0.932	-0.938	28.723	-9.736	-9.736	0.000	0.000	0.000	0.000
76	A	117	ASN	0	0.044	0.018	31.816	0.456	0.456	0.000	0.000	0.000	0.000
77	A	118	THR	0	-0.090	-0.073	32.311	0.252	0.252	0.000	0.000	0.000	0.000
78	A	119	VAL	0	-0.126	-0.063	32.948	-0.168	-0.168	0.000	0.000	0.000	0.000
79	A	120	VAL	0	0.025	0.018	30.098	0.216	0.216	0.000	0.000	0.000	0.000
80	A	121	PRO	0	0.030	0.012	33.273	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	122	PRO	0	-0.010	-0.012	34.887	-0.186	-0.186	0.000	0.000	0.000	0.000
82	A	123	GLU	-1	-0.909	-0.954	35.580	-7.565	-7.565	0.000	0.000	0.000	0.000
83	A	124	THR	0	-0.029	-0.022	32.170	0.100	0.100	0.000	0.000	0.000	0.000
84	A	125	TYR	0	0.017	0.002	29.521	-0.161	-0.161	0.000	0.000	0.000	0.000
85	A	126	VAL	0	0.004	0.004	26.128	0.037	0.037	0.000	0.000	0.000	0.000
86	A	127	LYS	1	0.902	0.963	20.289	11.891	11.891	0.000	0.000	0.000	0.000
87	A	128	VAL	0	-0.013	-0.010	20.672	0.058	0.058	0.000	0.000	0.000	0.000
88	A	129	ALA	0	-0.003	0.005	17.004	-0.484	-0.484	0.000	0.000	0.000	0.000
89	A	130	GLY	0	0.071	0.019	16.978	0.454	0.454	0.000	0.000	0.000	0.000
90	A	131	HIS	0	-0.047	-0.014	12.429	-0.883	-0.883	0.000	0.000	0.000	0.000
91	A	132	LEU	0	0.014	0.017	14.414	1.061	1.061	0.000	0.000	0.000	0.000
92	A	133	ARG	1	0.887	0.938	14.265	17.092	17.092	0.000	0.000	0.000	0.000
93	A	134	SER	0	0.026	-0.002	18.242	0.708	0.708	0.000	0.000	0.000	0.000
94	A	135	PHE	0	0.009	0.020	20.420	-0.363	-0.363	0.000	0.000	0.000	0.000
95	A	136	GLN	0	-0.004	-0.011	23.656	0.416	0.416	0.000	0.000	0.000	0.000
96	A	137	ASN	0	-0.013	-0.012	24.177	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	138	LYS	1	0.923	0.980	25.105	10.882	10.882	0.000	0.000	0.000	0.000
98	A	139	LYS	1	0.843	0.909	19.281	14.302	14.302	0.000	0.000	0.000	0.000
99	A	140	SER	0	-0.042	-0.015	21.076	0.652	0.652	0.000	0.000	0.000	0.000
100	A	141	LEU	0	0.041	0.018	18.088	-0.800	-0.800	0.000	0.000	0.000	0.000
101	A	142	VAL	0	-0.048	-0.017	18.254	0.693	0.693	0.000	0.000	0.000	0.000
102	A	143	ALA	0	0.002	0.008	18.373	-0.810	-0.810	0.000	0.000	0.000	0.000
103	A	144	PHE	0	-0.023	-0.022	15.940	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	145	LYS	1	0.962	0.977	18.294	13.501	13.501	0.000	0.000	0.000	0.000
105	A	146	ILE	0	0.026	0.009	21.995	-0.295	-0.295	0.000	0.000	0.000	0.000
106	A	147	MET	0	-0.011	0.006	21.228	0.111	0.111	0.000	0.000	0.000	0.000
107	A	148	PRO	0	0.046	0.014	26.204	-0.147	-0.147	0.000	0.000	0.000	0.000
108	A	149	LEU	0	-0.045	-0.010	26.057	-0.059	-0.059	0.000	0.000	0.000	0.000
109	A	150	GLU	-1	-0.897	-0.944	29.765	-8.085	-8.085	0.000	0.000	0.000	0.000
110	A	151	ASP	-1	-0.806	-0.891	30.450	-8.303	-8.303	0.000	0.000	0.000	0.000
111	A	152	MET	0	-0.003	-0.005	30.139	-0.352	-0.352	0.000	0.000	0.000	0.000
112	A	153	ASN	0	-0.060	-0.045	30.639	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	154	GLU	-1	-0.914	-0.953	25.236	-10.574	-10.574	0.000	0.000	0.000	0.000
114	A	155	PHE	0	-0.022	-0.014	25.713	-0.437	-0.437	0.000	0.000	0.000	0.000
115	A	156	THR	0	-0.013	-0.012	26.893	-0.227	-0.227	0.000	0.000	0.000	0.000
116	A	157	THR	0	-0.030	-0.028	23.322	-0.174	-0.174	0.000	0.000	0.000	0.000
117	A	158	HIS	0	0.035	0.017	20.487	-0.787	-0.787	0.000	0.000	0.000	0.000
118	A	159	ILE	0	-0.014	0.013	22.246	-0.477	-0.477	0.000	0.000	0.000	0.000
119	A	160	LEU	0	0.000	0.003	23.520	-0.288	-0.288	0.000	0.000	0.000	0.000
120	A	161	GLU	-1	-0.856	-0.935	18.962	-12.770	-12.770	0.000	0.000	0.000	0.000
121	A	162	VAL	0	-0.040	-0.016	18.737	-0.669	-0.669	0.000	0.000	0.000	0.000
122	A	163	ILE	0	0.005	-0.005	19.349	-0.510	-0.510	0.000	0.000	0.000	0.000
123	A	164	ASN	0	-0.005	-0.019	18.177	-0.154	-0.154	0.000	0.000	0.000	0.000
124	A	165	ALA	0	0.011	0.011	14.958	-0.521	-0.521	0.000	0.000	0.000	0.000
125	A	166	HIS	0	-0.006	-0.022	15.379	-0.924	-0.924	0.000	0.000	0.000	0.000
126	A	167	MET	0	-0.057	-0.021	17.597	0.045	0.045	0.000	0.000	0.000	0.000
127	A	168	VAL	0	-0.033	-0.016	13.116	-0.248	-0.248	0.000	0.000	0.000	0.000
128	A	169	LEU	0	0.003	-0.005	11.312	-0.602	-0.602	0.000	0.000	0.000	0.000
129	A	170	SER	0	-0.022	0.006	14.227	-0.460	-0.460	0.000	0.000	0.000	0.000
130	A	171	LYS	1	0.933	0.963	16.988	13.517	13.517	0.000	0.000	0.000	0.000
131	A	172	ALA	0	-0.083	-0.016	12.350	-0.868	-0.868	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:ARG)