FMO DATABASE

FMODB ID: R9338

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	OptHSide
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	-282016.877277
FMO2-HF: Nuclear repulsion	258930.422273
FMO2-HF: Total energy	-23086.455004
FMO2-MP2: Total energy	-23153.418253

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.
-5.933	0.322	2.963	-2.699	-6.516	-0.007

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 : 0.045 / q_NPA : 0.015

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	0.035	0.019	3.826	-0.381	1.311	-0.021	-0.772	-0.899	0.001
4	A	5	GLN	0	-0.023	-0.002	6.309	0.082	0.082	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.004	0.004	9.733	0.059	0.059	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.010	-0.026	12.380	0.036	0.036	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.026	0.003	15.881	0.001	0.001	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.034	-0.027	18.453	0.020	0.020	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.894	-0.976	22.264	-0.123	-0.123	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.003	0.003	24.026	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.867	0.956	20.509	0.210	0.210	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.028	-0.004	23.250	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.847	-0.929	21.976	-0.231	-0.231	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.918	-0.955	20.924	-0.263	-0.263	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.016	-0.010	20.244	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.854	0.927	17.388	0.190	0.190	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.794	-0.873	15.925	-0.448	-0.448	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.023	-0.014	15.523	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.005	0.000	13.365	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.009	-0.009	10.875	-0.109	-0.109	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.841	0.922	10.584	0.292	0.292	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.037	0.001	11.122	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.013	0.003	7.451	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.035	-0.044	6.613	-0.312	-0.312	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.938	-0.978	6.501	-0.963	-0.963	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.003	0.012	8.795	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.062	-0.024	2.307	-0.968	-0.470	1.343	-0.456	-1.385	0.000
28	A	29	ALA	0	0.008	0.014	4.673	-0.360	-0.188	-0.001	-0.011	-0.160	0.000
29	A	30	ASN	0	0.010	-0.006	5.604	0.209	0.209	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.061	-0.048	7.480	0.155	0.155	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.089	-0.043	2.751	-0.731	0.090	0.634	-0.311	-1.143	-0.003
32	A	33	ASP	-1	-0.925	-0.931	5.660	-0.414	-0.414	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.043	-0.009	2.985	-0.581	-0.045	0.224	-0.196	-0.564	-0.001
34	A	35	PRO	0	0.010	-0.014	4.848	-0.073	-0.002	-0.001	-0.008	-0.062	0.000
35	A	36	LEU	0	0.103	0.045	5.462	-0.483	-0.483	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.857	-0.911	6.537	-0.770	-0.770	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.794	0.870	3.401	0.277	0.662	0.018	-0.069	-0.334	0.000
38	A	39	VAL	0	-0.004	0.038	2.333	-2.676	-1.035	0.763	-0.786	-1.617	-0.004
39	A	40	ARG	1	0.803	0.901	3.780	2.912	3.351	0.004	-0.090	-0.352	0.000
40	A	41	VAL	0	0.062	0.020	5.872	-0.489	-0.489	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.006	0.018	8.370	0.242	0.242	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.013	0.000	11.315	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.041	-0.014	14.181	0.066	0.066	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.811	-0.907	16.595	-0.208	-0.208	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.017	0.004	19.523	0.028	0.028	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.093	0.054	22.815	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.938	0.970	25.764	0.094	0.094	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.036	-0.038	27.112	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.018	0.017	24.873	0.009	0.009	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.020	0.009	20.608	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.011	0.019	25.065	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.004	-0.008	25.365	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.001	-0.004	27.537	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.012	-0.009	29.835	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.806	-0.887	31.134	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.003	0.015	29.725	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.059	0.025	26.738	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.086	-0.058	28.813	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.790	0.898	31.338	0.051	0.051	0.000	0.000	0.000	0.000

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