FMO DATABASE

FMODB ID: QYYMY

Calculation Name: 4OWT-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OWT

Chain ID: C

ChEMBL ID:

UniProt ID: Q68E01

Base Structure: X-ray

Registration Date: 2023-06-21

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	39
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-147963.512852
FMO2-HF: Nuclear repulsion	133576.127503
FMO2-HF: Total energy	-14387.385348
FMO2-MP2: Total energy	-14430.760804

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:63:HIS)

Summations of interaction energy for fragment #1(C:63:HIS)

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.
-24.283	-33.177	22.264	-0.771	-12.598	0.034

Interaction energy analysis for fragmet #1(C:63:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.022

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	C	65	ALA	0	0.049	0.014	2.809	8.018	2.558	0.184	6.443	-1.167	-0.002
4	C	66	ALA	0	0.013	0.001	2.028	-2.046	-2.335	3.888	-1.490	-2.109	0.004
5	C	67	GLN	0	0.013	-0.014	1.979	-17.869	-21.254	18.178	-5.597	-9.196	0.031
6	C	68	GLN	0	0.038	0.035	3.969	-5.299	-5.059	0.014	-0.127	-0.126	0.001
7	C	69	LYS	1	0.923	0.963	6.429	-4.083	-4.083	0.000	0.000	0.000	0.000
8	C	70	ALA	0	-0.013	-0.010	6.593	-1.236	-1.236	0.000	0.000	0.000	0.000
9	C	71	ALA	0	0.028	0.015	8.005	-0.997	-0.997	0.000	0.000	0.000	0.000
10	C	72	LEU	0	0.026	0.008	10.017	-0.594	-0.594	0.000	0.000	0.000	0.000
11	C	73	GLN	0	-0.015	-0.003	11.367	-0.179	-0.179	0.000	0.000	0.000	0.000
12	C	74	HIS	0	0.004	0.004	12.232	-0.275	-0.275	0.000	0.000	0.000	0.000
13	C	75	ALA	0	-0.009	-0.012	14.019	-0.233	-0.233	0.000	0.000	0.000	0.000
14	C	76	HIS	0	-0.003	-0.024	15.898	-0.186	-0.186	0.000	0.000	0.000	0.000
15	C	77	ALA	0	-0.043	0.000	16.965	-0.108	-0.108	0.000	0.000	0.000	0.000
16	C	78	HIS	0	-0.035	-0.011	16.558	-0.168	-0.168	0.000	0.000	0.000	0.000
17	C	79	SER	0	-0.024	-0.011	20.028	-0.063	-0.063	0.000	0.000	0.000	0.000
18	C	80	SER	0	0.022	0.015	21.549	0.020	0.020	0.000	0.000	0.000	0.000
19	C	81	GLY	0	-0.024	0.005	22.391	-0.044	-0.044	0.000	0.000	0.000	0.000
20	C	82	TYR	0	0.010	0.005	20.854	0.084	0.084	0.000	0.000	0.000	0.000
21	C	83	PHE	0	0.036	0.002	16.163	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	84	ILE	0	-0.042	-0.009	15.520	-0.018	-0.018	0.000	0.000	0.000	0.000
23	C	85	THR	0	0.008	-0.007	10.069	-0.118	-0.118	0.000	0.000	0.000	0.000
24	C	86	GLN	0	-0.047	-0.029	10.909	-0.608	-0.608	0.000	0.000	0.000	0.000
25	C	87	ASP	-1	-0.909	-0.953	7.840	2.784	2.784	0.000	0.000	0.000	0.000
26	C	88	SER	0	0.018	-0.001	8.811	-0.441	-0.441	0.000	0.000	0.000	0.000
27	C	89	ALA	0	-0.009	-0.005	7.955	0.534	0.534	0.000	0.000	0.000	0.000
28	C	90	PHE	0	0.002	-0.005	8.988	-0.310	-0.310	0.000	0.000	0.000	0.000
29	C	91	GLY	0	0.036	0.024	10.221	-0.184	-0.184	0.000	0.000	0.000	0.000
30	C	92	ASN	0	-0.049	-0.021	11.432	0.075	0.075	0.000	0.000	0.000	0.000
31	C	93	LEU	0	-0.009	-0.013	6.044	0.133	0.133	0.000	0.000	0.000	0.000
32	C	94	ILE	0	-0.024	-0.016	9.973	0.309	0.309	0.000	0.000	0.000	0.000
33	C	95	LEU	0	0.021	0.019	13.139	-0.199	-0.199	0.000	0.000	0.000	0.000
34	C	96	PRO	0	0.002	0.014	16.852	0.029	0.029	0.000	0.000	0.000	0.000
35	C	97	VAL	0	-0.066	-0.041	19.500	-0.052	-0.052	0.000	0.000	0.000	0.000
36	C	98	LEU	0	0.042	0.012	22.048	-0.018	-0.018	0.000	0.000	0.000	0.000
37	C	99	PRO	0	-0.004	-0.014	23.869	0.051	0.051	0.000	0.000	0.000	0.000
38	C	100	ARG	1	0.945	0.985	19.395	-1.007	-1.007	0.000	0.000	0.000	0.000
39	C	101	LEU	0	0.020	0.021	24.697	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:63:HIS)