FMO DATABASE

FMODB ID: Z6MMN

Calculation Name: 1OTF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OTF

Chain ID: A

ChEMBL ID:

UniProt ID: P49172

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-281717.214351
FMO2-HF: Nuclear repulsion	258631.387738
FMO2-HF: Total energy	-23085.826613
FMO2-MP2: Total energy	-23152.820675

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-5.97	-0.192	5.766	-3.573	-7.968	-0.01

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.025

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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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	ALA	0	0.037	0.018	3.826	-0.785	1.426	-0.024	-1.051	-1.136	0.003
4	A	5	GLN	0	-0.044	-0.035	6.536	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.005	-0.001	9.759	0.088	0.088	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.019	0.000	12.623	0.022	0.022	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.037	-0.004	16.200	0.014	0.014	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.012	-0.022	18.705	0.014	0.014	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.909	-0.975	22.520	-0.145	-0.145	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.004	-0.003	24.325	0.008	0.008	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.865	0.956	20.899	0.214	0.214	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.035	0.013	23.595	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.843	-0.926	21.831	-0.255	-0.255	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.899	-0.957	20.621	-0.258	-0.258	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.045	-0.030	19.951	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.904	0.962	17.523	0.229	0.229	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.887	-0.930	15.815	-0.421	-0.421	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.029	-0.019	15.219	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.010	-0.004	13.769	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.004	-0.006	10.572	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.949	0.978	10.267	0.305	0.305	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.023	-0.007	10.872	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.005	0.015	7.692	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.036	-0.038	6.309	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.942	-0.965	6.307	-0.785	-0.785	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.010	0.003	8.683	0.018	0.018	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.054	-0.030	2.004	-0.334	-0.620	2.761	-0.752	-1.723	-0.004
28	A	29	ALA	0	-0.002	0.010	4.645	-0.282	-0.103	-0.001	-0.011	-0.167	0.000
29	A	30	ASN	0	0.022	-0.004	5.504	0.172	0.172	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.050	-0.032	7.482	0.136	0.136	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.086	-0.043	2.776	-0.665	0.071	0.811	-0.340	-1.207	-0.003
32	A	33	ASP	-1	-0.900	-0.920	5.871	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.082	-0.029	2.878	-0.512	0.001	0.224	-0.189	-0.548	-0.001
34	A	35	PRO	0	-0.003	-0.021	4.794	-0.137	-0.055	-0.001	-0.008	-0.072	0.000
35	A	36	LEU	0	0.107	0.043	5.096	-0.543	-0.463	-0.001	-0.001	-0.077	0.000
36	A	37	GLU	-1	-0.954	-0.972	6.462	-0.800	-0.800	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.886	0.926	2.963	-0.387	0.186	0.101	-0.131	-0.543	0.000
38	A	39	VAL	0	0.005	0.041	2.101	-2.996	-1.756	1.888	-1.033	-2.095	-0.005
39	A	40	ARG	1	0.823	0.917	3.647	2.935	3.385	0.008	-0.057	-0.400	0.000
40	A	41	VAL	0	0.058	0.020	5.872	-0.411	-0.411	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.005	0.012	8.468	0.198	0.198	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.004	-0.003	11.321	0.034	0.034	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.043	-0.003	14.503	0.047	0.047	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.859	-0.940	16.801	-0.218	-0.218	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.021	0.006	19.597	0.026	0.026	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.121	0.057	23.060	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.938	0.967	25.981	0.096	0.096	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.030	-0.034	27.336	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.020	0.020	24.874	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.018	0.016	21.099	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.014	0.018	25.212	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.005	-0.016	25.532	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.008	-0.007	27.610	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.022	-0.015	29.879	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.896	-0.942	31.227	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.005	0.005	29.847	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.046	0.021	26.885	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.108	-0.067	28.970	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.930	0.983	31.531	0.062	0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)