FMO DATABASE

FMODB ID: 94R52

Calculation Name: 1F93-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F93

Chain ID: D

ChEMBL ID:

UniProt ID: P22361

Base Structure: X-ray

Registration Date: 2023-06-26

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-779503.050487
FMO2-HF: Nuclear repulsion	738889.621533
FMO2-HF: Total energy	-40613.428954
FMO2-MP2: Total energy	-40732.616596

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(D:5:ALA)

Summations of interaction energy for fragment #1(D:5: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.
-8.328	-5.018	3.439	-2.286	-4.463	-0.011

Interaction energy analysis for fragmet #1(D:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.003

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	D	7	ARG	1	0.820	0.893	3.609	-0.576	1.908	-0.011	-1.446	-1.027	0.002
4	D	8	LEU	0	-0.041	0.000	5.434	0.551	0.551	0.000	0.000	0.000	0.000
5	D	9	SER	0	0.030	0.001	8.531	0.233	0.233	0.000	0.000	0.000	0.000
6	D	10	ALA	0	-0.039	-0.034	11.076	-0.025	-0.025	0.000	0.000	0.000	0.000
7	D	11	GLU	-1	-0.853	-0.913	14.625	-0.181	-0.181	0.000	0.000	0.000	0.000
8	D	12	GLU	-1	-0.816	-0.917	9.898	-0.838	-0.838	0.000	0.000	0.000	0.000
9	D	13	ARG	1	0.826	0.889	12.899	0.266	0.266	0.000	0.000	0.000	0.000
10	D	14	ASP	-1	-0.820	-0.889	14.360	-0.195	-0.195	0.000	0.000	0.000	0.000
11	D	15	GLN	0	-0.074	-0.044	16.811	0.016	0.016	0.000	0.000	0.000	0.000
12	D	16	LEU	0	-0.040	-0.015	12.651	0.007	0.007	0.000	0.000	0.000	0.000
13	D	17	LEU	0	-0.015	0.004	15.531	0.018	0.018	0.000	0.000	0.000	0.000
14	D	18	PRO	0	0.007	-0.003	17.271	0.020	0.020	0.000	0.000	0.000	0.000
15	D	19	ASN	0	-0.050	-0.019	19.151	0.043	0.043	0.000	0.000	0.000	0.000
16	D	20	LEU	0	0.021	0.018	16.217	0.017	0.017	0.000	0.000	0.000	0.000
17	D	21	ARG	1	0.845	0.895	17.612	0.330	0.330	0.000	0.000	0.000	0.000
18	D	22	ALA	0	-0.036	-0.014	21.890	0.019	0.019	0.000	0.000	0.000	0.000
19	D	23	VAL	0	-0.036	-0.010	23.865	0.016	0.016	0.000	0.000	0.000	0.000
20	D	24	GLY	0	-0.002	-0.005	24.064	0.011	0.011	0.000	0.000	0.000	0.000
21	D	25	TRP	0	-0.045	-0.034	18.200	-0.007	-0.007	0.000	0.000	0.000	0.000
22	D	26	ASN	0	-0.041	-0.018	20.476	0.004	0.004	0.000	0.000	0.000	0.000
23	D	27	GLU	-1	-0.775	-0.887	14.539	-0.467	-0.467	0.000	0.000	0.000	0.000
24	D	28	LEU	0	-0.015	0.003	16.737	0.034	0.034	0.000	0.000	0.000	0.000
25	D	29	GLU	-1	-0.912	-0.965	17.701	-0.191	-0.191	0.000	0.000	0.000	0.000
26	D	30	GLY	0	-0.059	-0.023	17.565	0.009	0.009	0.000	0.000	0.000	0.000
27	D	31	ARG	1	0.779	0.875	11.384	0.494	0.494	0.000	0.000	0.000	0.000
28	D	32	ASP	-1	-0.783	-0.865	10.113	-0.718	-0.718	0.000	0.000	0.000	0.000
29	D	33	ALA	0	0.038	0.008	11.238	-0.102	-0.102	0.000	0.000	0.000	0.000
30	D	34	ILE	0	-0.017	0.023	13.495	0.086	0.086	0.000	0.000	0.000	0.000
31	D	35	PHE	0	-0.009	-0.020	16.429	-0.002	-0.002	0.000	0.000	0.000	0.000
32	D	36	LYS	1	0.818	0.902	19.621	0.252	0.252	0.000	0.000	0.000	0.000
33	D	37	GLN	0	-0.024	-0.001	22.579	0.006	0.006	0.000	0.000	0.000	0.000
34	D	38	PHE	0	0.010	0.005	22.291	0.008	0.008	0.000	0.000	0.000	0.000
35	D	39	HIS	0	0.016	-0.002	27.618	0.011	0.011	0.000	0.000	0.000	0.000
36	D	40	PHE	0	0.009	0.010	27.624	0.004	0.004	0.000	0.000	0.000	0.000
37	D	41	LYS	1	0.929	0.965	33.522	0.103	0.103	0.000	0.000	0.000	0.000
38	D	42	ASP	-1	-0.777	-0.889	35.907	-0.100	-0.100	0.000	0.000	0.000	0.000
39	D	43	PHE	0	0.023	0.015	31.746	-0.005	-0.005	0.000	0.000	0.000	0.000
40	D	44	ASN	0	-0.027	-0.016	33.163	-0.006	-0.006	0.000	0.000	0.000	0.000
41	D	45	ARG	1	0.811	0.907	33.242	0.107	0.107	0.000	0.000	0.000	0.000
42	D	46	ALA	0	0.043	0.039	29.919	-0.009	-0.009	0.000	0.000	0.000	0.000
43	D	47	PHE	0	0.077	0.027	28.591	-0.013	-0.013	0.000	0.000	0.000	0.000
44	D	48	GLY	0	-0.004	0.017	28.917	-0.006	-0.006	0.000	0.000	0.000	0.000
45	D	49	PHE	0	0.021	-0.012	23.849	-0.006	-0.006	0.000	0.000	0.000	0.000
46	D	50	MET	0	-0.004	-0.001	24.433	-0.008	-0.008	0.000	0.000	0.000	0.000
47	D	51	THR	0	-0.017	-0.014	24.193	-0.013	-0.013	0.000	0.000	0.000	0.000
48	D	52	ARG	1	0.850	0.913	25.092	0.159	0.159	0.000	0.000	0.000	0.000
49	D	53	VAL	0	0.017	0.013	19.846	-0.011	-0.011	0.000	0.000	0.000	0.000
50	D	54	ALA	0	0.016	0.009	20.320	-0.028	-0.028	0.000	0.000	0.000	0.000
51	D	55	LEU	0	0.021	0.010	20.508	-0.013	-0.013	0.000	0.000	0.000	0.000
52	D	56	GLN	0	-0.023	-0.006	17.588	0.034	0.034	0.000	0.000	0.000	0.000
53	D	57	ALA	0	0.029	0.006	16.221	-0.032	-0.032	0.000	0.000	0.000	0.000
54	D	58	GLU	-1	-0.965	-0.982	15.839	-0.262	-0.262	0.000	0.000	0.000	0.000
55	D	59	LYS	1	0.859	0.924	16.896	0.236	0.236	0.000	0.000	0.000	0.000
56	D	60	LEU	0	-0.051	-0.010	13.042	0.001	0.001	0.000	0.000	0.000	0.000
57	D	61	ASP	-1	-0.879	-0.920	11.237	-0.733	-0.733	0.000	0.000	0.000	0.000
58	D	62	HIS	0	-0.013	-0.001	10.548	-0.123	-0.123	0.000	0.000	0.000	0.000
59	D	63	HIS	0	0.010	0.001	12.309	0.105	0.105	0.000	0.000	0.000	0.000
60	D	64	PRO	0	-0.011	0.004	14.282	-0.039	-0.039	0.000	0.000	0.000	0.000
61	D	65	GLU	-1	-0.822	-0.894	13.486	-0.437	-0.437	0.000	0.000	0.000	0.000
62	D	66	TRP	0	-0.029	-0.023	17.610	0.013	0.013	0.000	0.000	0.000	0.000
63	D	67	PHE	0	0.010	0.004	21.196	0.016	0.016	0.000	0.000	0.000	0.000
64	D	68	ASN	0	-0.025	-0.037	24.898	0.003	0.003	0.000	0.000	0.000	0.000
65	D	69	VAL	0	0.036	0.025	28.234	0.010	0.010	0.000	0.000	0.000	0.000
66	D	70	TYR	0	0.045	0.015	31.869	0.002	0.002	0.000	0.000	0.000	0.000
67	D	71	ASN	0	-0.006	-0.006	32.627	-0.006	-0.006	0.000	0.000	0.000	0.000
68	D	72	LYS	1	0.863	0.933	30.309	0.119	0.119	0.000	0.000	0.000	0.000
69	D	73	VAL	0	-0.014	-0.004	24.384	0.004	0.004	0.000	0.000	0.000	0.000
70	D	74	HIS	0	0.024	0.016	24.442	-0.008	-0.008	0.000	0.000	0.000	0.000
71	D	75	ILE	0	-0.003	-0.012	18.342	0.003	0.003	0.000	0.000	0.000	0.000
72	D	76	THR	0	0.032	0.019	15.461	0.017	0.017	0.000	0.000	0.000	0.000
73	D	77	LEU	0	-0.077	-0.026	13.338	0.011	0.011	0.000	0.000	0.000	0.000
74	D	78	SER	0	0.061	0.014	10.099	0.014	0.014	0.000	0.000	0.000	0.000
75	D	79	THR	0	-0.035	-0.023	5.122	-0.026	-0.026	0.000	0.000	0.000	0.000
76	D	80	HIS	0	0.035	0.010	6.539	-0.154	-0.154	0.000	0.000	0.000	0.000
77	D	81	GLU	-1	-0.886	-0.931	3.411	-4.058	-2.955	0.039	-0.477	-0.666	-0.003
78	D	82	CYS	0	-0.070	-0.011	2.509	-1.388	-1.530	3.386	-0.689	-2.556	-0.010
79	D	83	ALA	0	-0.062	-0.025	3.255	0.718	0.418	0.027	0.331	-0.058	0.000
80	D	84	GLY	0	0.024	0.003	6.621	0.205	0.205	0.000	0.000	0.000	0.000
81	D	85	LEU	0	-0.050	-0.003	7.552	-0.211	-0.211	0.000	0.000	0.000	0.000
82	D	86	SER	0	0.069	0.017	4.710	-0.386	-0.369	-0.001	-0.003	-0.012	0.000
83	D	87	GLU	-1	-0.864	-0.945	4.992	-2.485	-2.337	-0.001	-0.002	-0.144	0.000
84	D	88	ARG	1	0.810	0.884	7.139	1.427	1.427	0.000	0.000	0.000	0.000
85	D	89	ASP	-1	-0.883	-0.944	9.376	-0.623	-0.623	0.000	0.000	0.000	0.000
86	D	90	ILE	0	0.094	0.031	11.133	0.144	0.144	0.000	0.000	0.000	0.000
87	D	91	ASN	0	-0.017	0.004	11.384	0.069	0.069	0.000	0.000	0.000	0.000
88	D	92	LEU	0	0.021	0.010	13.756	0.094	0.094	0.000	0.000	0.000	0.000
89	D	93	ALA	0	0.021	0.006	15.269	0.069	0.069	0.000	0.000	0.000	0.000
90	D	94	SER	0	-0.017	-0.025	17.107	0.064	0.064	0.000	0.000	0.000	0.000
91	D	95	PHE	0	-0.029	-0.013	18.578	0.045	0.045	0.000	0.000	0.000	0.000
92	D	96	ILE	0	0.010	0.006	17.992	0.040	0.040	0.000	0.000	0.000	0.000
93	D	97	GLU	-1	-0.746	-0.853	21.427	-0.221	-0.221	0.000	0.000	0.000	0.000
94	D	98	GLN	0	-0.019	-0.003	23.161	0.010	0.010	0.000	0.000	0.000	0.000
95	D	99	VAL	0	-0.057	-0.018	24.173	0.027	0.027	0.000	0.000	0.000	0.000
96	D	100	ALA	0	-0.003	-0.009	25.474	0.018	0.018	0.000	0.000	0.000	0.000
97	D	101	VAL	0	-0.024	-0.012	27.254	0.016	0.016	0.000	0.000	0.000	0.000
98	D	102	SER	0	-0.041	-0.004	28.709	0.014	0.014	0.000	0.000	0.000	0.000
99	D	103	MET	0	-0.013	-0.005	29.340	0.002	0.002	0.000	0.000	0.000	0.000
100	D	104	THR	0	-0.021	0.002	32.528	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:5:ALA)