FMO DATABASE

FMODB ID: QYRLY

Calculation Name: 4PAV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PAV

Chain ID: A

ChEMBL ID:

UniProt ID:

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	OptH
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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1085258.091147
FMO2-HF: Nuclear repulsion	1032400.857457
FMO2-HF: Total energy	-52857.23369
FMO2-MP2: Total energy	-53008.461232

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:-6:ASN)

Summations of interaction energy for fragment #1(A:-6:ASN)

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.
-21.416	-12.595	4.426	-4.644	-8.604	0.045

Interaction energy analysis for fragmet #1(A:-6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : -0.005

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	-4	TYR	0	-0.022	0.002	2.277	-8.353	-4.846	2.886	-2.469	-3.924	0.027
4	A	-3	PHE	0	-0.037	-0.019	2.429	-11.099	-7.135	1.512	-1.699	-3.778	0.019
5	A	-2	GLN	0	-0.038	-0.009	3.115	-1.556	-0.411	0.029	-0.457	-0.717	-0.001
6	A	-1	GLY	0	0.050	0.032	4.598	0.056	0.261	-0.001	-0.019	-0.185	0.000
7	A	1	MET	0	-0.031	-0.039	7.247	-0.375	-0.375	0.000	0.000	0.000	0.000
8	A	2	ILE	0	-0.013	-0.001	9.979	-0.187	-0.187	0.000	0.000	0.000	0.000
9	A	3	GLN	0	0.005	0.007	7.061	-0.116	-0.116	0.000	0.000	0.000	0.000
10	A	4	SER	0	-0.019	-0.012	10.499	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	5	MET	0	0.015	0.002	13.650	0.052	0.052	0.000	0.000	0.000	0.000
12	A	6	TRP	0	-0.059	-0.018	16.961	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	7	PHE	0	0.051	0.033	20.392	0.017	0.017	0.000	0.000	0.000	0.000
14	A	8	ASN	0	0.003	-0.007	24.023	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	9	LEU	0	0.010	0.014	27.104	0.007	0.007	0.000	0.000	0.000	0.000
16	A	10	HIS	0	0.011	0.015	30.674	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	11	VAL	0	-0.017	0.003	33.946	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	12	GLN	0	-0.006	-0.007	36.710	0.002	0.002	0.000	0.000	0.000	0.000
19	A	13	ASP	-1	-0.901	-0.965	40.062	0.033	0.033	0.000	0.000	0.000	0.000
20	A	14	LEU	0	0.017	0.003	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	15	GLU	-1	-0.827	-0.896	37.463	0.017	0.017	0.000	0.000	0.000	0.000
22	A	16	LYS	1	0.941	0.967	39.941	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	17	SER	0	0.064	0.027	36.117	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	18	ALA	0	-0.019	-0.007	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	19	GLN	0	-0.054	-0.032	36.572	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	20	PHE	0	0.035	0.028	36.898	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	21	TYR	0	-0.012	-0.057	33.570	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	22	LYS	1	0.922	0.967	35.378	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	23	ALA	0	-0.041	-0.012	36.736	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	24	LEU	0	-0.024	-0.012	35.591	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	25	GLY	0	-0.014	0.009	35.231	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	26	PHE	0	-0.007	-0.004	29.781	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	27	LYS	1	0.906	0.956	27.423	0.016	0.016	0.000	0.000	0.000	0.000
34	A	28	ILE	0	-0.010	-0.013	29.942	0.006	0.006	0.000	0.000	0.000	0.000
35	A	29	ASN	0	-0.049	-0.024	26.727	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	30	ARG	1	0.910	0.938	29.969	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	31	ASN	0	0.008	0.000	25.967	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	32	PRO	0	0.057	0.026	29.939	0.006	0.006	0.000	0.000	0.000	0.000
39	A	33	GLN	0	-0.012	0.011	26.494	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	34	MET	0	-0.026	-0.025	25.936	0.006	0.006	0.000	0.000	0.000	0.000
41	A	35	LEU	0	-0.003	-0.020	28.751	0.005	0.005	0.000	0.000	0.000	0.000
42	A	36	ASP	-1	-0.902	-0.918	31.740	0.028	0.028	0.000	0.000	0.000	0.000
43	A	37	LYS	1	0.950	0.988	33.598	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	38	MET	0	-0.041	-0.048	27.619	0.011	0.011	0.000	0.000	0.000	0.000
45	A	39	VAL	0	-0.022	0.003	31.384	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	40	GLY	0	0.002	0.011	27.722	0.008	0.008	0.000	0.000	0.000	0.000
47	A	41	ILE	0	-0.012	0.000	28.070	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	42	GLN	0	-0.066	-0.046	22.484	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	43	ILE	0	0.054	0.032	25.520	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	44	GLY	0	0.008	0.007	23.891	0.004	0.004	0.000	0.000	0.000	0.000
51	A	45	GLN	0	0.010	-0.007	18.953	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	46	THR	0	-0.007	0.004	20.184	0.007	0.007	0.000	0.000	0.000	0.000
53	A	47	THR	0	0.001	-0.006	21.166	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	48	VAL	0	0.026	0.015	23.182	0.016	0.016	0.000	0.000	0.000	0.000
55	A	49	ILE	0	-0.035	-0.013	24.394	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	50	LEU	0	-0.006	0.005	27.448	0.008	0.008	0.000	0.000	0.000	0.000
57	A	51	ILE	0	-0.015	-0.021	28.171	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	52	GLU	-1	-0.844	-0.937	32.517	0.062	0.062	0.000	0.000	0.000	0.000
59	A	53	ASN	0	0.101	0.033	35.671	0.009	0.009	0.000	0.000	0.000	0.000
60	A	54	LYS	1	0.955	0.985	37.121	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	55	HIS	0	0.006	0.009	30.936	0.001	0.001	0.000	0.000	0.000	0.000
62	A	56	PHE	0	0.035	0.012	29.830	0.006	0.006	0.000	0.000	0.000	0.000
63	A	57	GLN	0	0.008	0.009	33.198	0.008	0.008	0.000	0.000	0.000	0.000
64	A	58	ASN	0	-0.051	-0.034	35.476	0.006	0.006	0.000	0.000	0.000	0.000
65	A	59	VAL	0	-0.045	-0.019	28.728	0.006	0.006	0.000	0.000	0.000	0.000
66	A	60	SER	0	-0.031	-0.021	30.674	0.011	0.011	0.000	0.000	0.000	0.000
67	A	61	GLN	0	-0.050	-0.013	31.421	0.008	0.008	0.000	0.000	0.000	0.000
68	A	62	GLN	0	0.009	0.010	34.404	0.008	0.008	0.000	0.000	0.000	0.000
69	A	63	SER	0	-0.019	-0.013	36.366	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	64	LEU	0	-0.016	0.003	36.171	0.006	0.006	0.000	0.000	0.000	0.000
71	A	65	ASN	0	-0.017	-0.010	35.758	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	66	THR	0	-0.005	-0.016	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	67	GLU	-1	-0.912	-0.952	41.717	0.064	0.064	0.000	0.000	0.000	0.000
74	A	68	PRO	0	-0.065	-0.021	36.105	0.006	0.006	0.000	0.000	0.000	0.000
75	A	69	ASN	0	-0.002	-0.025	36.272	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	70	GLU	-1	-0.966	-0.960	29.997	0.161	0.161	0.000	0.000	0.000	0.000
77	A	71	VAL	0	-0.025	-0.012	28.199	0.008	0.008	0.000	0.000	0.000	0.000
78	A	72	MET	0	0.007	0.002	30.316	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	73	ILE	0	-0.033	-0.016	28.109	0.005	0.005	0.000	0.000	0.000	0.000
80	A	74	SER	0	-0.021	-0.014	28.381	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	75	LEU	0	-0.074	-0.034	28.559	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	76	GLY	0	0.017	0.011	29.121	0.000	0.000	0.000	0.000	0.000	0.000
83	A	77	VAL	0	-0.038	-0.021	30.267	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	78	ASN	0	0.034	0.012	31.878	0.004	0.004	0.000	0.000	0.000	0.000
85	A	79	THR	0	-0.029	-0.006	34.299	0.001	0.001	0.000	0.000	0.000	0.000
86	A	80	ASN	0	0.067	0.005	38.027	0.003	0.003	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.854	-0.927	40.590	0.006	0.006	0.000	0.000	0.000	0.000
88	A	82	GLU	-1	-0.885	-0.948	36.735	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	83	VAL	0	0.004	0.002	37.137	0.002	0.002	0.000	0.000	0.000	0.000
90	A	84	ASP	-1	-0.823	-0.895	39.494	0.021	0.021	0.000	0.000	0.000	0.000
91	A	85	GLN	0	-0.083	-0.041	41.642	0.000	0.000	0.000	0.000	0.000	0.000
92	A	86	LEU	0	-0.007	-0.014	36.074	0.001	0.001	0.000	0.000	0.000	0.000
93	A	87	VAL	0	0.016	0.006	40.198	0.002	0.002	0.000	0.000	0.000	0.000
94	A	88	ASN	0	-0.025	-0.021	42.245	0.003	0.003	0.000	0.000	0.000	0.000
95	A	89	LYS	1	0.977	0.996	41.089	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	90	VAL	0	-0.006	0.005	39.150	0.001	0.001	0.000	0.000	0.000	0.000
97	A	91	LYS	1	0.856	0.932	41.903	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	92	GLU	-1	-0.985	-0.990	45.560	0.011	0.011	0.000	0.000	0.000	0.000
99	A	93	ALA	0	-0.052	-0.019	41.839	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	94	GLY	0	-0.015	-0.004	43.610	0.001	0.001	0.000	0.000	0.000	0.000
101	A	95	GLY	0	-0.002	0.003	41.922	0.003	0.003	0.000	0.000	0.000	0.000
102	A	96	ALA	0	-0.035	-0.014	42.443	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	97	VAL	0	0.000	-0.011	42.406	0.003	0.003	0.000	0.000	0.000	0.000
104	A	98	VAL	0	-0.039	-0.017	41.812	0.000	0.000	0.000	0.000	0.000	0.000
105	A	99	GLN	0	-0.059	-0.028	40.704	0.000	0.000	0.000	0.000	0.000	0.000
106	A	100	GLU	-1	-0.814	-0.927	42.554	0.031	0.031	0.000	0.000	0.000	0.000
107	A	101	PRO	0	-0.025	-0.012	42.364	0.003	0.003	0.000	0.000	0.000	0.000
108	A	102	THR	0	-0.003	0.006	42.250	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	103	VAL	0	0.002	0.007	40.559	0.001	0.001	0.000	0.000	0.000	0.000
110	A	104	SER	0	0.013	-0.004	39.454	0.002	0.002	0.000	0.000	0.000	0.000
111	A	105	GLN	0	-0.058	-0.039	36.316	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	106	GLY	0	0.006	0.007	36.187	0.002	0.002	0.000	0.000	0.000	0.000
113	A	107	PHE	0	-0.001	0.005	31.437	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	108	TYR	0	-0.050	-0.033	37.059	0.003	0.003	0.000	0.000	0.000	0.000
115	A	109	GLY	0	0.024	0.004	37.165	0.000	0.000	0.000	0.000	0.000	0.000
116	A	110	ALA	0	0.030	0.027	37.934	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	111	MET	0	-0.047	-0.002	37.103	0.003	0.003	0.000	0.000	0.000	0.000
118	A	112	PHE	0	0.007	-0.001	35.624	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	113	LYS	1	0.951	0.982	37.898	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	114	ASP	-1	-0.782	-0.858	35.865	0.057	0.057	0.000	0.000	0.000	0.000
121	A	115	LEU	0	-0.018	-0.023	38.623	0.000	0.000	0.000	0.000	0.000	0.000
122	A	116	ASP	-1	-0.865	-0.930	37.451	0.058	0.058	0.000	0.000	0.000	0.000
123	A	117	GLY	0	-0.002	0.007	38.991	0.005	0.005	0.000	0.000	0.000	0.000
124	A	118	HIS	1	0.784	0.877	33.794	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	119	HIS	0	0.034	0.017	34.966	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	120	PHE	0	0.029	0.007	31.102	0.005	0.005	0.000	0.000	0.000	0.000
127	A	121	ASN	0	0.064	0.023	32.486	0.003	0.003	0.000	0.000	0.000	0.000
128	A	122	PHE	0	0.000	0.010	33.141	0.000	0.000	0.000	0.000	0.000	0.000
129	A	123	LEU	0	-0.012	-0.016	30.821	0.004	0.004	0.000	0.000	0.000	0.000
130	A	124	VAL	0	0.011	0.017	33.005	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	125	CYS	0	-0.064	-0.021	30.021	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:ASN)