FMO DATABASE

FMODB ID: 14L7Z

Calculation Name: 3PUF-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PUF

Chain ID: C

ChEMBL ID:

UniProt ID: O75792

Base Structure: X-ray

Registration Date: 2023-06-19

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	127
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-862816.075565
FMO2-HF: Nuclear repulsion	815289.222727
FMO2-HF: Total energy	-47526.852838
FMO2-MP2: Total energy	-47666.638517

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(C:8:ALA)

Summations of interaction energy for fragment #1(C:8:ALA)

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.
-20.321	-19.783	9.133	-4.272	-5.399	0.027

Interaction energy analysis for fragmet #1(C:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.006

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	C	10	GLU	-1	-0.790	-0.908	2.706	-0.791	2.028	0.129	-1.339	-1.609	0.002
4	C	11	ARG	1	0.879	0.945	2.118	-20.688	-22.969	9.004	-2.933	-3.790	0.025
5	C	12	HIS	0	0.045	0.024	6.375	-0.141	-0.141	0.000	0.000	0.000	0.000
6	C	13	ARG	1	0.811	0.919	5.593	-0.220	-0.220	0.000	0.000	0.000	0.000
7	C	14	VAL	0	0.024	0.015	9.496	0.269	0.269	0.000	0.000	0.000	0.000
8	C	15	HIS	0	-0.024	-0.002	8.496	-0.241	-0.241	0.000	0.000	0.000	0.000
9	C	16	LEU	0	0.049	0.015	13.421	0.010	0.010	0.000	0.000	0.000	0.000
10	C	17	ARG	1	0.933	0.958	17.174	-0.409	-0.409	0.000	0.000	0.000	0.000
11	C	18	SER	0	0.043	0.012	19.281	-0.017	-0.017	0.000	0.000	0.000	0.000
12	C	19	ALA	0	-0.039	-0.024	21.291	-0.017	-0.017	0.000	0.000	0.000	0.000
13	C	20	THR	0	0.040	0.002	22.830	0.001	0.001	0.000	0.000	0.000	0.000
14	C	21	LEU	0	-0.016	0.021	22.090	-0.005	-0.005	0.000	0.000	0.000	0.000
15	C	22	ARG	1	0.822	0.901	25.883	-0.119	-0.119	0.000	0.000	0.000	0.000
16	C	23	ASP	-1	-0.881	-0.918	28.006	0.105	0.105	0.000	0.000	0.000	0.000
17	C	24	ALA	0	0.023	0.014	29.072	0.009	0.009	0.000	0.000	0.000	0.000
18	C	25	VAL	0	-0.008	0.000	31.031	-0.009	-0.009	0.000	0.000	0.000	0.000
19	C	26	PRO	0	-0.046	-0.036	34.105	0.004	0.004	0.000	0.000	0.000	0.000
20	C	27	ALA	0	0.030	0.022	33.927	0.000	0.000	0.000	0.000	0.000	0.000
21	C	28	THR	0	-0.057	-0.031	35.836	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	29	LEU	0	0.009	0.011	32.909	0.004	0.004	0.000	0.000	0.000	0.000
23	C	30	HIS	0	0.065	0.025	37.245	-0.007	-0.007	0.000	0.000	0.000	0.000
24	C	31	LEU	0	-0.003	0.000	35.880	0.004	0.004	0.000	0.000	0.000	0.000
25	C	32	LEU	0	0.012	-0.002	38.953	-0.004	-0.004	0.000	0.000	0.000	0.000
26	C	33	PRO	0	0.004	0.017	40.156	0.001	0.001	0.000	0.000	0.000	0.000
27	C	34	CYS	0	-0.081	-0.047	41.480	-0.003	-0.003	0.000	0.000	0.000	0.000
28	C	35	GLU	-1	-0.912	-0.951	34.973	0.080	0.080	0.000	0.000	0.000	0.000
29	C	36	VAL	0	-0.085	-0.048	37.427	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	37	ALA	0	0.053	0.015	35.347	0.004	0.004	0.000	0.000	0.000	0.000
31	C	38	VAL	0	-0.093	-0.034	33.969	0.005	0.005	0.000	0.000	0.000	0.000
32	C	39	ASP	-1	-0.795	-0.898	29.223	0.131	0.131	0.000	0.000	0.000	0.000
33	C	40	GLY	0	-0.038	-0.019	31.721	0.009	0.009	0.000	0.000	0.000	0.000
34	C	41	PRO	0	-0.039	-0.007	33.220	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	42	ALA	0	0.067	0.017	35.824	-0.004	-0.004	0.000	0.000	0.000	0.000
36	C	43	PRO	0	-0.030	-0.001	39.319	0.000	0.000	0.000	0.000	0.000	0.000
37	C	44	VAL	0	0.061	0.013	39.506	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	45	GLY	0	0.028	0.010	42.607	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	46	ARG	1	0.894	0.950	44.733	-0.068	-0.068	0.000	0.000	0.000	0.000
40	C	47	PHE	0	-0.022	-0.019	45.860	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	48	PHE	0	0.017	0.017	44.023	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	49	THR	0	0.052	0.002	44.008	-0.002	-0.002	0.000	0.000	0.000	0.000
43	C	50	PRO	0	-0.023	-0.001	46.801	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	51	ALA	0	-0.013	-0.002	49.809	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	52	ILE	0	-0.036	-0.006	45.956	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	53	ARG	1	0.915	0.950	50.568	-0.037	-0.037	0.000	0.000	0.000	0.000
47	C	54	GLN	0	-0.001	0.002	52.926	0.001	0.001	0.000	0.000	0.000	0.000
48	C	55	GLY	0	0.020	0.023	55.007	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	56	PRO	0	-0.053	-0.034	56.964	0.000	0.000	0.000	0.000	0.000	0.000
50	C	57	GLU	-1	-0.891	-0.945	53.864	0.025	0.025	0.000	0.000	0.000	0.000
51	C	58	GLY	0	0.048	0.008	51.720	0.000	0.000	0.000	0.000	0.000	0.000
52	C	59	LEU	0	-0.059	-0.013	48.284	0.000	0.000	0.000	0.000	0.000	0.000
53	C	60	GLU	-1	-0.899	-0.959	50.853	0.029	0.029	0.000	0.000	0.000	0.000
54	C	61	VAL	0	-0.012	0.004	47.330	0.001	0.001	0.000	0.000	0.000	0.000
55	C	62	SER	0	0.025	0.028	50.684	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	63	PHE	0	0.006	-0.001	42.652	0.002	0.002	0.000	0.000	0.000	0.000
57	C	64	ARG	1	0.910	0.937	43.635	-0.060	-0.060	0.000	0.000	0.000	0.000
58	C	65	GLY	0	0.026	0.022	48.954	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	66	ARG	1	0.944	0.981	48.685	-0.038	-0.038	0.000	0.000	0.000	0.000
60	C	67	CYM	-1	-0.826	-0.890	50.612	0.035	0.035	0.000	0.000	0.000	0.000
61	C	68	LEU	0	-0.033	-0.022	45.357	0.000	0.000	0.000	0.000	0.000	0.000
62	C	69	ARG	1	0.932	0.943	49.385	-0.029	-0.029	0.000	0.000	0.000	0.000
63	C	70	GLY	0	-0.002	-0.012	46.803	0.000	0.000	0.000	0.000	0.000	0.000
64	C	71	GLU	-1	-0.903	-0.957	45.653	0.028	0.028	0.000	0.000	0.000	0.000
65	C	72	GLU	-1	-0.962	-0.984	43.607	0.046	0.046	0.000	0.000	0.000	0.000
66	C	73	VAL	0	-0.007	0.001	39.980	-0.003	-0.003	0.000	0.000	0.000	0.000
67	C	74	ALA	0	-0.027	-0.026	40.317	0.004	0.004	0.000	0.000	0.000	0.000
68	C	75	VAL	0	-0.019	-0.007	33.978	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	76	PRO	0	0.002	0.002	35.886	-0.002	-0.002	0.000	0.000	0.000	0.000
70	C	77	PRO	0	0.022	0.009	36.366	0.002	0.002	0.000	0.000	0.000	0.000
71	C	78	GLY	0	0.006	-0.001	34.587	-0.003	-0.003	0.000	0.000	0.000	0.000
72	C	79	LEU	0	-0.046	-0.016	30.624	0.000	0.000	0.000	0.000	0.000	0.000
73	C	80	VAL	0	-0.001	-0.011	29.951	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	81	GLY	0	0.005	0.021	29.959	0.002	0.002	0.000	0.000	0.000	0.000
75	C	82	TYR	0	-0.006	-0.016	26.235	0.001	0.001	0.000	0.000	0.000	0.000
76	C	83	VAL	0	0.015	0.013	27.675	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	84	MET	0	-0.015	-0.015	22.096	0.012	0.012	0.000	0.000	0.000	0.000
78	C	85	VAL	0	0.012	0.008	23.055	-0.008	-0.008	0.000	0.000	0.000	0.000
79	C	86	THR	0	-0.054	-0.041	18.145	0.033	0.033	0.000	0.000	0.000	0.000
80	C	87	GLU	-1	-0.763	-0.840	16.908	0.501	0.501	0.000	0.000	0.000	0.000
81	C	88	GLU	-1	-0.960	-0.970	19.337	0.319	0.319	0.000	0.000	0.000	0.000
82	C	117	ASP	-1	-0.951	-0.978	8.452	2.189	2.189	0.000	0.000	0.000	0.000
83	C	118	ARG	1	0.779	0.861	9.337	-1.002	-1.002	0.000	0.000	0.000	0.000
84	C	119	PHE	0	-0.011	-0.028	11.866	-0.051	-0.051	0.000	0.000	0.000	0.000
85	C	120	ILE	0	0.015	0.022	14.857	-0.032	-0.032	0.000	0.000	0.000	0.000
86	C	121	GLY	0	-0.019	-0.017	18.149	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	122	ALA	0	-0.006	0.001	21.233	-0.008	-0.008	0.000	0.000	0.000	0.000
88	C	123	THR	0	-0.025	-0.010	24.416	-0.006	-0.006	0.000	0.000	0.000	0.000
89	C	124	ALA	0	0.024	0.014	27.184	-0.008	-0.008	0.000	0.000	0.000	0.000
90	C	125	ASN	0	0.039	0.018	29.200	0.000	0.000	0.000	0.000	0.000	0.000
91	C	126	PHE	0	-0.001	-0.005	30.806	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	127	SER	0	0.012	0.014	34.304	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	128	ARG	1	0.947	0.965	37.137	-0.046	-0.046	0.000	0.000	0.000	0.000
94	C	129	PHE	0	-0.010	0.003	36.853	0.005	0.005	0.000	0.000	0.000	0.000
95	C	130	THR	0	0.050	0.036	38.974	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	131	LEU	0	-0.051	-0.019	40.461	0.003	0.003	0.000	0.000	0.000	0.000
97	C	132	TRP	0	-0.023	-0.024	42.407	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	133	GLY	0	0.021	0.006	43.811	0.001	0.001	0.000	0.000	0.000	0.000
99	C	134	LEU	0	-0.055	-0.029	46.544	0.001	0.001	0.000	0.000	0.000	0.000
100	C	135	GLU	-1	-0.942	-0.968	48.916	0.027	0.027	0.000	0.000	0.000	0.000
101	C	136	THR	0	-0.038	-0.026	51.065	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	137	ILE	0	-0.008	0.018	47.585	0.002	0.002	0.000	0.000	0.000	0.000
103	C	138	PRO	0	-0.041	-0.022	44.150	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	139	GLY	0	0.067	0.028	46.832	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	140	PRO	0	0.001	-0.019	46.308	0.002	0.002	0.000	0.000	0.000	0.000
106	C	141	ASP	-1	-0.898	-0.941	45.322	0.013	0.013	0.000	0.000	0.000	0.000
107	C	142	ALA	0	-0.040	0.000	42.729	0.001	0.001	0.000	0.000	0.000	0.000
108	C	143	LYS	1	1.016	0.973	37.971	-0.023	-0.023	0.000	0.000	0.000	0.000
109	C	144	VAL	0	0.010	0.010	36.704	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	145	ARG	1	0.909	0.965	37.780	-0.026	-0.026	0.000	0.000	0.000	0.000
111	C	146	GLY	0	0.038	0.030	39.435	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	147	ALA	0	-0.005	0.002	33.897	-0.003	-0.003	0.000	0.000	0.000	0.000
113	C	148	LEU	0	0.006	-0.002	34.496	0.000	0.000	0.000	0.000	0.000	0.000
114	C	149	THR	0	-0.058	-0.034	36.365	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	150	TRP	0	0.026	0.019	28.994	-0.006	-0.006	0.000	0.000	0.000	0.000
116	C	151	PRO	0	0.001	-0.009	31.113	-0.005	-0.005	0.000	0.000	0.000	0.000
117	C	152	SER	0	-0.008	0.009	32.571	-0.004	-0.004	0.000	0.000	0.000	0.000
118	C	153	LEU	0	0.043	0.020	35.659	-0.003	-0.003	0.000	0.000	0.000	0.000
119	C	154	ALA	0	-0.004	-0.015	30.180	-0.005	-0.005	0.000	0.000	0.000	0.000
120	C	155	ALA	0	0.003	0.001	31.257	-0.005	-0.005	0.000	0.000	0.000	0.000
121	C	156	ALA	0	-0.028	-0.012	32.582	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	157	ILE	0	-0.077	-0.037	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	158	HIS	0	-0.020	-0.016	28.431	-0.009	-0.009	0.000	0.000	0.000	0.000
124	C	159	ALA	0	-0.006	0.029	29.883	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	160	GLN	0	-0.028	-0.021	29.108	-0.004	-0.004	0.000	0.000	0.000	0.000
126	C	161	VAL	0	0.017	0.014	32.394	0.004	0.004	0.000	0.000	0.000	0.000
127	C	162	PRO	0	-0.021	-0.007	35.133	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:8:ALA)