FMO DATABASE

FMODB ID: Q17NY

Calculation Name: 3PUF-O-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PUF

Chain ID: O

ChEMBL ID:

UniProt ID: O75792

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	122
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-759031.034628
FMO2-HF: Nuclear repulsion	715088.30414
FMO2-HF: Total energy	-43942.730488
FMO2-MP2: Total energy	-44072.047839

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(O:8:ACE )

Summations of interaction energy for fragment #1(O:8:ACE )

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.
-4.992	-3.063	1.588	-1.649	-1.867	-0.006

Interaction energy analysis for fragmet #1(O:8:ACE )

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 : -0.040

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

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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	O	10	GLU	-1	-0.883	-0.934	3.815	0.089	1.248	-0.007	-0.537	-0.615	-0.002
4	O	11	ARG	1	0.932	0.966	2.186	-4.298	-3.728	1.584	-0.991	-1.163	-0.004
5	O	12	HIS	0	-0.030	-0.007	3.878	-1.146	-0.946	0.011	-0.121	-0.089	0.000
6	O	13	ARG	1	0.933	0.974	6.832	0.395	0.395	0.000	0.000	0.000	0.000
7	O	14	VAL	0	0.037	0.015	9.214	0.103	0.103	0.000	0.000	0.000	0.000
8	O	15	HIS	0	-0.020	-0.010	11.652	0.024	0.024	0.000	0.000	0.000	0.000
9	O	16	LEU	0	0.062	0.026	15.150	0.030	0.030	0.000	0.000	0.000	0.000
10	O	17	NME	0	-0.009	0.017	18.441	0.021	0.021	0.000	0.000	0.000	0.000
11	O	24	ACE	0	0.003	-0.009	35.726	0.000	0.000	0.000	0.000	0.000	0.000
12	O	25	VAL	0	0.010	-0.005	32.268	0.002	0.002	0.000	0.000	0.000	0.000
13	O	26	PRO	0	-0.008	0.013	34.635	-0.002	-0.002	0.000	0.000	0.000	0.000
14	O	27	ALA	0	0.016	0.012	34.293	0.003	0.003	0.000	0.000	0.000	0.000
15	O	28	THR	0	-0.037	-0.018	36.237	-0.001	-0.001	0.000	0.000	0.000	0.000
16	O	29	LEU	0	0.017	0.006	32.361	0.002	0.002	0.000	0.000	0.000	0.000
17	O	30	HIS	0	0.050	0.016	37.028	-0.001	-0.001	0.000	0.000	0.000	0.000
18	O	31	LEU	0	-0.002	0.012	34.400	0.001	0.001	0.000	0.000	0.000	0.000
19	O	32	LEU	0	0.014	-0.005	37.627	0.000	0.000	0.000	0.000	0.000	0.000
20	O	33	PRO	0	-0.001	0.014	38.586	0.000	0.000	0.000	0.000	0.000	0.000
21	O	34	CYS	0	-0.059	-0.038	39.597	0.001	0.001	0.000	0.000	0.000	0.000
22	O	35	GLU	-1	-0.900	-0.940	33.988	0.008	0.008	0.000	0.000	0.000	0.000
23	O	36	VAL	0	-0.082	-0.051	35.932	0.001	0.001	0.000	0.000	0.000	0.000
24	O	37	ALA	0	0.022	0.002	34.645	0.000	0.000	0.000	0.000	0.000	0.000
25	O	38	VAL	0	-0.084	-0.032	33.554	0.002	0.002	0.000	0.000	0.000	0.000
26	O	39	ASP	-1	-0.807	-0.899	28.923	0.009	0.009	0.000	0.000	0.000	0.000
27	O	40	GLY	0	-0.035	-0.019	31.845	0.003	0.003	0.000	0.000	0.000	0.000
28	O	41	PRO	0	-0.043	-0.015	32.984	-0.003	-0.003	0.000	0.000	0.000	0.000
29	O	42	ALA	0	0.079	0.028	36.195	0.002	0.002	0.000	0.000	0.000	0.000
30	O	43	PRO	0	-0.054	-0.015	39.395	-0.002	-0.002	0.000	0.000	0.000	0.000
31	O	44	VAL	0	0.067	0.020	39.441	0.000	0.000	0.000	0.000	0.000	0.000
32	O	45	GLY	0	0.034	0.022	42.604	-0.001	-0.001	0.000	0.000	0.000	0.000
33	O	46	ARG	1	0.925	0.958	44.351	0.001	0.001	0.000	0.000	0.000	0.000
34	O	47	PHE	0	-0.007	-0.008	45.832	0.000	0.000	0.000	0.000	0.000	0.000
35	O	48	PHE	0	0.013	0.011	44.002	0.000	0.000	0.000	0.000	0.000	0.000
36	O	49	THR	0	0.016	-0.024	44.010	-0.001	-0.001	0.000	0.000	0.000	0.000
37	O	50	PRO	0	-0.021	0.002	46.741	-0.001	-0.001	0.000	0.000	0.000	0.000
38	O	51	ALA	0	-0.004	0.012	49.642	0.000	0.000	0.000	0.000	0.000	0.000
39	O	52	ILE	0	-0.070	-0.025	45.734	0.000	0.000	0.000	0.000	0.000	0.000
40	O	53	ARG	1	0.844	0.919	50.329	0.006	0.006	0.000	0.000	0.000	0.000
41	O	54	GLN	0	0.004	-0.009	51.807	0.000	0.000	0.000	0.000	0.000	0.000
42	O	55	GLY	0	0.062	0.043	54.243	0.001	0.001	0.000	0.000	0.000	0.000
43	O	56	PRO	0	-0.049	-0.033	55.569	-0.001	-0.001	0.000	0.000	0.000	0.000
44	O	57	GLU	-1	-0.877	-0.931	54.320	-0.009	-0.009	0.000	0.000	0.000	0.000
45	O	58	GLY	0	-0.009	-0.020	51.387	-0.001	-0.001	0.000	0.000	0.000	0.000
46	O	59	LEU	0	-0.005	0.018	47.510	0.001	0.001	0.000	0.000	0.000	0.000
47	O	60	GLU	-1	-0.854	-0.926	50.183	-0.007	-0.007	0.000	0.000	0.000	0.000
48	O	61	VAL	0	0.019	0.008	46.880	0.000	0.000	0.000	0.000	0.000	0.000
49	O	62	SER	0	-0.001	0.011	49.475	0.000	0.000	0.000	0.000	0.000	0.000
50	O	63	PHE	0	0.005	-0.001	41.850	0.000	0.000	0.000	0.000	0.000	0.000
51	O	64	ARG	1	0.926	0.949	42.596	-0.007	-0.007	0.000	0.000	0.000	0.000
52	O	65	GLY	0	0.026	0.018	47.783	0.001	0.001	0.000	0.000	0.000	0.000
53	O	66	ARG	1	0.946	0.986	46.682	-0.002	-0.002	0.000	0.000	0.000	0.000
54	O	67	CYS	0	0.024	0.017	49.305	-0.001	-0.001	0.000	0.000	0.000	0.000
55	O	68	LEU	0	-0.022	-0.011	44.291	0.000	0.000	0.000	0.000	0.000	0.000
56	O	69	ARG	1	0.943	0.963	47.983	0.009	0.009	0.000	0.000	0.000	0.000
57	O	70	GLY	0	0.020	-0.012	45.750	0.000	0.000	0.000	0.000	0.000	0.000
58	O	71	GLU	-1	-0.858	-0.938	44.413	-0.021	-0.021	0.000	0.000	0.000	0.000
59	O	72	GLU	-1	-0.940	-0.972	43.031	-0.025	-0.025	0.000	0.000	0.000	0.000
60	O	73	VAL	0	-0.020	-0.007	39.293	-0.001	-0.001	0.000	0.000	0.000	0.000
61	O	74	ALA	0	-0.023	-0.027	39.445	-0.001	-0.001	0.000	0.000	0.000	0.000
62	O	75	VAL	0	-0.020	-0.003	33.795	0.000	0.000	0.000	0.000	0.000	0.000
63	O	76	PRO	0	-0.003	0.001	34.485	0.000	0.000	0.000	0.000	0.000	0.000
64	O	77	PRO	0	0.023	0.006	35.796	-0.003	-0.003	0.000	0.000	0.000	0.000
65	O	78	GLY	0	0.017	0.009	34.861	-0.002	-0.002	0.000	0.000	0.000	0.000
66	O	79	LEU	0	-0.029	-0.010	30.373	-0.006	-0.006	0.000	0.000	0.000	0.000
67	O	80	VAL	0	-0.017	-0.012	29.871	0.005	0.005	0.000	0.000	0.000	0.000
68	O	81	GLY	0	0.015	0.031	29.536	-0.004	-0.004	0.000	0.000	0.000	0.000
69	O	82	TYR	0	0.006	-0.019	26.488	0.002	0.002	0.000	0.000	0.000	0.000
70	O	83	VAL	0	0.023	0.019	27.723	0.002	0.002	0.000	0.000	0.000	0.000
71	O	84	MET	0	-0.029	-0.015	22.377	-0.004	-0.004	0.000	0.000	0.000	0.000
72	O	85	VAL	0	0.019	0.023	23.923	0.008	0.008	0.000	0.000	0.000	0.000
73	O	86	THR	0	-0.028	-0.034	18.930	-0.009	-0.009	0.000	0.000	0.000	0.000
74	O	87	NME	0	0.032	0.032	20.231	-0.004	-0.004	0.000	0.000	0.000	0.000
75	O	117	ACE	0	0.087	0.041	11.342	0.001	0.001	0.000	0.000	0.000	0.000
76	O	118	ARG	1	0.837	0.895	11.075	-0.039	-0.039	0.000	0.000	0.000	0.000
77	O	119	PHE	0	0.007	-0.001	13.047	-0.058	-0.058	0.000	0.000	0.000	0.000
78	O	120	ILE	0	0.025	0.030	16.146	0.027	0.027	0.000	0.000	0.000	0.000
79	O	121	GLY	0	0.060	0.035	19.042	-0.019	-0.019	0.000	0.000	0.000	0.000
80	O	122	ALA	0	-0.025	-0.018	22.437	0.009	0.009	0.000	0.000	0.000	0.000
81	O	123	THR	0	-0.044	-0.024	25.644	0.005	0.005	0.000	0.000	0.000	0.000
82	O	124	ALA	0	0.019	0.003	28.684	0.002	0.002	0.000	0.000	0.000	0.000
83	O	125	ASN	0	0.004	0.010	30.145	-0.004	-0.004	0.000	0.000	0.000	0.000
84	O	126	PHE	0	-0.014	-0.021	30.672	0.005	0.005	0.000	0.000	0.000	0.000
85	O	127	SER	0	0.002	0.002	34.544	-0.002	-0.002	0.000	0.000	0.000	0.000
86	O	128	ARG	1	0.951	0.971	37.308	0.030	0.030	0.000	0.000	0.000	0.000
87	O	129	PHE	0	-0.019	0.006	35.904	0.001	0.001	0.000	0.000	0.000	0.000
88	O	130	THR	0	0.021	0.016	38.484	0.000	0.000	0.000	0.000	0.000	0.000
89	O	131	LEU	0	-0.025	0.000	39.136	0.001	0.001	0.000	0.000	0.000	0.000
90	O	132	TRP	0	-0.024	-0.028	41.166	0.001	0.001	0.000	0.000	0.000	0.000
91	O	133	GLY	0	0.014	0.001	42.348	0.000	0.000	0.000	0.000	0.000	0.000
92	O	134	LEU	0	-0.021	-0.012	44.989	0.001	0.001	0.000	0.000	0.000	0.000
93	O	135	GLU	-1	-0.905	-0.950	47.129	-0.003	-0.003	0.000	0.000	0.000	0.000
94	O	136	THR	0	-0.051	-0.034	49.249	-0.001	-0.001	0.000	0.000	0.000	0.000
95	O	137	ILE	0	-0.010	0.012	46.243	0.000	0.000	0.000	0.000	0.000	0.000
96	O	138	PRO	0	-0.027	-0.014	42.496	0.000	0.000	0.000	0.000	0.000	0.000
97	O	139	GLY	0	0.119	0.065	44.967	-0.002	-0.002	0.000	0.000	0.000	0.000
98	O	140	PRO	0	0.005	-0.025	44.282	-0.001	-0.001	0.000	0.000	0.000	0.000
99	O	141	ASP	-1	-0.918	-0.951	43.064	-0.015	-0.015	0.000	0.000	0.000	0.000
100	O	142	ALA	0	-0.009	0.007	40.519	0.001	0.001	0.000	0.000	0.000	0.000
101	O	143	LYS	1	1.007	0.977	35.482	0.009	0.009	0.000	0.000	0.000	0.000
102	O	144	VAL	0	0.013	0.007	34.827	-0.003	-0.003	0.000	0.000	0.000	0.000
103	O	145	ARG	1	0.803	0.920	36.054	0.017	0.017	0.000	0.000	0.000	0.000
104	O	146	GLY	0	0.045	0.032	37.321	-0.002	-0.002	0.000	0.000	0.000	0.000
105	O	147	ALA	0	-0.023	-0.007	31.969	-0.003	-0.003	0.000	0.000	0.000	0.000
106	O	148	LEU	0	-0.007	-0.014	32.736	-0.005	-0.005	0.000	0.000	0.000	0.000
107	O	149	THR	0	-0.020	-0.014	34.789	-0.003	-0.003	0.000	0.000	0.000	0.000
108	O	150	TRP	0	0.035	0.030	26.759	-0.002	-0.002	0.000	0.000	0.000	0.000
109	O	151	PRO	0	0.018	0.010	30.089	-0.004	-0.004	0.000	0.000	0.000	0.000
110	O	152	SER	0	-0.034	-0.022	31.232	-0.004	-0.004	0.000	0.000	0.000	0.000
111	O	153	LEU	0	0.023	0.015	33.602	-0.001	-0.001	0.000	0.000	0.000	0.000
112	O	154	ALA	0	-0.009	-0.012	28.362	-0.002	-0.002	0.000	0.000	0.000	0.000
113	O	155	ALA	0	0.000	-0.009	29.850	-0.006	-0.006	0.000	0.000	0.000	0.000
114	O	156	ALA	0	-0.015	0.001	31.124	-0.002	-0.002	0.000	0.000	0.000	0.000
115	O	157	ILE	0	-0.050	-0.025	30.181	0.000	0.000	0.000	0.000	0.000	0.000
116	O	158	HIS	0	-0.054	-0.030	25.488	-0.008	-0.008	0.000	0.000	0.000	0.000
117	O	159	ALA	0	-0.011	0.019	28.181	-0.010	-0.010	0.000	0.000	0.000	0.000
118	O	160	GLN	0	-0.012	-0.020	27.747	0.000	0.000	0.000	0.000	0.000	0.000
119	O	161	VAL	0	0.010	0.010	30.782	0.006	0.006	0.000	0.000	0.000	0.000
120	O	162	PRO	0	-0.054	-0.021	33.177	-0.004	-0.004	0.000	0.000	0.000	0.000
121	O	163	GLU	-1	-0.906	-0.956	33.102	-0.078	-0.078	0.000	0.000	0.000	0.000
122	O	164	NME	0	-0.055	-0.020	36.198	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(O:8:ACE )