FMO DATABASE

FMODB ID: Z66LN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-147854.665978
FMO2-HF: Nuclear repulsion	133467.451566
FMO2-HF: Total energy	-14387.214412
FMO2-MP2: Total energy	-14430.613728

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.
-11.311	-32.781	28.243	4.996	-11.769	0.017

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 : -0.011 / q_NPA : 0.021

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	C	65	ALA	0	0.058	0.008	2.651	14.923	2.458	0.355	13.470	-1.360	-0.007
4	C	66	ALA	0	0.010	-0.003	1.741	-0.406	-2.910	7.678	-2.592	-2.582	-0.002
5	C	67	GLN	0	0.024	-0.005	1.703	-12.422	-19.177	20.150	-5.847	-7.548	0.024
6	C	68	GLN	0	0.017	0.013	3.676	-6.366	-6.112	0.060	-0.035	-0.279	0.002
7	C	69	LYS	1	0.970	0.992	6.149	-4.168	-4.168	0.000	0.000	0.000	0.000
8	C	70	ALA	0	-0.018	-0.011	6.576	-1.216	-1.216	0.000	0.000	0.000	0.000
9	C	71	ALA	0	0.027	0.014	7.821	-0.953	-0.953	0.000	0.000	0.000	0.000
10	C	72	LEU	0	0.020	0.002	9.809	-0.561	-0.561	0.000	0.000	0.000	0.000
11	C	73	GLN	0	-0.049	-0.020	11.265	-0.346	-0.346	0.000	0.000	0.000	0.000
12	C	74	HIS	0	-0.003	-0.002	12.033	-0.266	-0.266	0.000	0.000	0.000	0.000
13	C	75	ALA	0	-0.017	-0.010	13.983	-0.204	-0.204	0.000	0.000	0.000	0.000
14	C	76	HIS	0	0.012	-0.014	15.837	-0.176	-0.176	0.000	0.000	0.000	0.000
15	C	77	ALA	0	-0.052	-0.006	16.949	-0.107	-0.107	0.000	0.000	0.000	0.000
16	C	78	HIS	0	-0.016	-0.003	16.460	-0.125	-0.125	0.000	0.000	0.000	0.000
17	C	79	SER	0	-0.012	0.005	19.620	-0.080	-0.080	0.000	0.000	0.000	0.000
18	C	80	SER	0	0.002	0.008	21.427	0.044	0.044	0.000	0.000	0.000	0.000
19	C	81	GLY	0	-0.015	-0.002	22.266	-0.020	-0.020	0.000	0.000	0.000	0.000
20	C	82	TYR	0	0.020	0.010	20.595	0.081	0.081	0.000	0.000	0.000	0.000
21	C	83	PHE	0	0.023	-0.002	15.999	-0.017	-0.017	0.000	0.000	0.000	0.000
22	C	84	ILE	0	-0.048	-0.012	15.521	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	85	THR	0	0.022	0.001	10.034	-0.100	-0.100	0.000	0.000	0.000	0.000
24	C	86	GLN	0	-0.068	-0.034	10.923	-0.542	-0.542	0.000	0.000	0.000	0.000
25	C	87	ASP	-1	-0.901	-0.956	8.151	2.948	2.948	0.000	0.000	0.000	0.000
26	C	88	SER	0	-0.002	0.013	9.058	-0.488	-0.488	0.000	0.000	0.000	0.000
27	C	89	ALA	0	0.015	-0.004	8.234	0.675	0.675	0.000	0.000	0.000	0.000
28	C	90	PHE	0	-0.042	-0.038	9.356	-0.373	-0.373	0.000	0.000	0.000	0.000
29	C	91	GLY	0	0.022	0.018	10.700	-0.149	-0.149	0.000	0.000	0.000	0.000
30	C	92	ASN	0	-0.016	-0.004	11.846	-0.126	-0.126	0.000	0.000	0.000	0.000
31	C	93	LEU	0	-0.007	-0.008	6.544	0.182	0.182	0.000	0.000	0.000	0.000
32	C	94	ILE	0	-0.004	0.000	10.225	0.227	0.227	0.000	0.000	0.000	0.000
33	C	95	LEU	0	0.006	0.008	13.203	-0.206	-0.206	0.000	0.000	0.000	0.000
34	C	96	PRO	0	0.025	0.022	16.774	0.037	0.037	0.000	0.000	0.000	0.000
35	C	97	VAL	0	-0.063	-0.031	19.381	-0.054	-0.054	0.000	0.000	0.000	0.000
36	C	98	LEU	0	0.035	0.006	21.916	-0.018	-0.018	0.000	0.000	0.000	0.000
37	C	99	PRO	0	0.001	-0.012	23.709	0.052	0.052	0.000	0.000	0.000	0.000
38	C	100	ARG	1	0.948	0.987	18.850	-1.007	-1.007	0.000	0.000	0.000	0.000
39	C	101	LEU	0	0.012	0.015	24.584	0.018	0.018	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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