FMO DATABASE

FMODB ID: 942J2

Calculation Name: 5IOH-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IOH

Chain ID: D

ChEMBL ID:

UniProt ID: Q69YH5

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	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	30
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-84413.127624
FMO2-HF: Nuclear repulsion	73279.599299
FMO2-HF: Total energy	-11133.528326
FMO2-MP2: Total energy	-11166.585802

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:392:ARG)

Summations of interaction energy for fragment #1(D:392:ARG)

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.
-49.092	-45.914	-0.009	-1.52	-1.649	0.004

Interaction energy analysis for fragmet #1(D:392:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.003 / q_NPA : 0.993

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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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	394	THR	0	-0.045	-0.019	3.626	-10.266	-7.088	-0.009	-1.520	-1.649	0.004
4	D	395	PHE	0	0.002	-0.010	5.818	1.763	1.763	0.000	0.000	0.000	0.000
5	D	396	GLY	0	0.002	0.009	9.071	0.026	0.026	0.000	0.000	0.000	0.000
6	D	397	GLU	-1	-0.950	-0.969	12.264	-16.901	-16.901	0.000	0.000	0.000	0.000
7	D	398	ASP	-1	-0.914	-0.950	15.229	-17.950	-17.950	0.000	0.000	0.000	0.000
8	D	399	LEU	0	-0.033	-0.019	17.641	0.609	0.609	0.000	0.000	0.000	0.000
9	D	400	SER	0	-0.019	-0.017	20.411	0.135	0.135	0.000	0.000	0.000	0.000
10	D	401	PRO	0	0.032	0.031	24.095	-0.033	-0.033	0.000	0.000	0.000	0.000
11	D	402	GLU	-1	-0.726	-0.860	25.295	-10.666	-10.666	0.000	0.000	0.000	0.000
12	D	403	VAL	0	-0.080	-0.029	28.002	0.047	0.047	0.000	0.000	0.000	0.000
13	D	404	PHE	0	0.000	-0.012	29.834	0.186	0.186	0.000	0.000	0.000	0.000
14	D	405	ASP	-1	-0.803	-0.879	33.615	-8.203	-8.203	0.000	0.000	0.000	0.000
15	D	406	GLU	-1	-0.947	-0.976	36.286	-8.516	-8.516	0.000	0.000	0.000	0.000
16	D	407	SER	0	-0.091	-0.060	37.491	0.176	0.176	0.000	0.000	0.000	0.000
17	D	408	LEU	0	-0.052	-0.027	38.281	0.218	0.218	0.000	0.000	0.000	0.000
18	D	409	PRO	0	0.004	-0.003	37.960	-0.145	-0.145	0.000	0.000	0.000	0.000
19	D	410	ALA	0	0.046	0.022	33.365	-0.152	-0.152	0.000	0.000	0.000	0.000
20	D	411	ASN	0	-0.053	-0.028	33.057	-0.246	-0.246	0.000	0.000	0.000	0.000
21	D	412	THR	0	-0.059	-0.033	34.460	0.038	0.038	0.000	0.000	0.000	0.000
22	D	413	PRO	0	-0.009	0.016	31.221	0.119	0.119	0.000	0.000	0.000	0.000
23	D	414	LEU	0	0.014	0.002	33.929	0.116	0.116	0.000	0.000	0.000	0.000
24	D	415	ARG	1	0.899	0.943	29.778	10.197	10.197	0.000	0.000	0.000	0.000
25	D	416	LYS	1	0.865	0.925	28.639	10.296	10.296	0.000	0.000	0.000	0.000
26	D	417	GLY	0	0.014	0.007	25.780	-0.004	-0.004	0.000	0.000	0.000	0.000
27	D	418	GLY	0	-0.060	-0.035	22.931	0.145	0.145	0.000	0.000	0.000	0.000
28	D	419	THR	0	-0.024	-0.018	20.068	-0.114	-0.114	0.000	0.000	0.000	0.000
29	D	420	PRO	0	-0.002	0.005	15.340	-0.072	-0.072	0.000	0.000	0.000	0.000
30	D	421	VAL	0	0.008	0.008	14.205	0.105	0.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:392:ARG)