FMO DATABASE

FMODB ID: VQ351

Calculation Name: 4UN2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UN2

Chain ID: B

ChEMBL ID:

UniProt ID: P48510

Base Structure: X-ray

Registration Date: 2023-09-23

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	43
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-200913.285702
FMO2-HF: Nuclear repulsion	183704.428597
FMO2-HF: Total energy	-17208.857105
FMO2-MP2: Total energy	-17259.143311

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(B:327:SER)

Summations of interaction energy for fragment #1(B:327:SER)

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.
-27.511	-20.148	3.423	-4.571	-6.217	0.018

Interaction energy analysis for fragmet #1(B:327:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.012

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	B	329	GLU	-1	-0.898	-0.937	2.210	-13.396	-9.744	2.717	-2.774	-3.596	0.014
4	B	330	GLU	-1	-0.902	-0.955	2.519	-6.633	-4.785	0.624	-0.881	-1.592	-0.004
5	B	331	ARG	1	0.856	0.935	3.242	-7.541	-5.678	0.082	-0.916	-1.029	0.008
6	B	332	TYR	0	-0.010	-0.016	5.510	0.804	0.804	0.000	0.000	0.000	0.000
7	B	333	GLU	-1	-0.747	-0.844	7.374	-0.763	-0.763	0.000	0.000	0.000	0.000
8	B	334	HIS	0	-0.004	0.014	8.975	0.077	0.077	0.000	0.000	0.000	0.000
9	B	335	GLN	0	0.003	-0.022	11.465	-0.059	-0.059	0.000	0.000	0.000	0.000
10	B	336	LEU	0	-0.004	-0.003	7.431	0.102	0.102	0.000	0.000	0.000	0.000
11	B	337	ARG	1	0.830	0.914	11.962	0.664	0.664	0.000	0.000	0.000	0.000
12	B	338	GLN	0	0.031	0.013	14.509	0.054	0.054	0.000	0.000	0.000	0.000
13	B	339	LEU	0	-0.018	-0.012	13.676	0.036	0.036	0.000	0.000	0.000	0.000
14	B	340	ASN	0	-0.011	-0.014	13.107	0.037	0.037	0.000	0.000	0.000	0.000
15	B	341	ASP	-1	-0.924	-0.958	17.077	-0.218	-0.218	0.000	0.000	0.000	0.000
16	B	342	MET	0	-0.125	-0.063	19.650	0.022	0.022	0.000	0.000	0.000	0.000
17	B	343	GLY	0	0.006	0.015	20.461	0.021	0.021	0.000	0.000	0.000	0.000
18	B	344	PHE	0	-0.048	-0.029	17.691	0.019	0.019	0.000	0.000	0.000	0.000
19	B	345	PHE	0	0.042	0.017	16.166	0.002	0.002	0.000	0.000	0.000	0.000
20	B	346	ASP	-1	-0.911	-0.952	15.124	0.180	0.180	0.000	0.000	0.000	0.000
21	B	347	PHE	0	0.047	0.025	5.684	0.177	0.177	0.000	0.000	0.000	0.000
22	B	348	ASP	-1	-0.845	-0.928	9.981	0.612	0.612	0.000	0.000	0.000	0.000
23	B	349	ARG	1	0.835	0.935	11.152	-0.036	-0.036	0.000	0.000	0.000	0.000
24	B	350	ASN	0	0.008	-0.021	11.980	0.105	0.105	0.000	0.000	0.000	0.000
25	B	351	VAL	0	0.020	0.013	6.559	0.137	0.137	0.000	0.000	0.000	0.000
26	B	352	ALA	0	-0.064	-0.039	9.460	0.217	0.217	0.000	0.000	0.000	0.000
27	B	353	ALA	0	-0.038	-0.013	11.937	0.009	0.009	0.000	0.000	0.000	0.000
28	B	354	LEU	0	0.028	0.010	10.918	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	355	ARG	1	0.920	0.967	8.006	-1.518	-1.518	0.000	0.000	0.000	0.000
30	B	356	ARG	1	0.874	0.938	10.813	-0.621	-0.621	0.000	0.000	0.000	0.000
31	B	357	SER	0	-0.024	-0.011	14.548	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	358	GLY	0	0.012	0.006	13.047	-0.073	-0.073	0.000	0.000	0.000	0.000
33	B	359	GLY	0	-0.002	0.003	11.859	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	360	SER	0	0.007	0.012	12.537	-0.152	-0.152	0.000	0.000	0.000	0.000
35	B	361	VAL	0	0.093	0.037	15.769	0.039	0.039	0.000	0.000	0.000	0.000
36	B	362	GLN	0	-0.014	-0.005	17.381	0.011	0.011	0.000	0.000	0.000	0.000
37	B	363	GLY	0	0.002	-0.005	19.193	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	364	ALA	0	-0.024	-0.014	15.793	0.030	0.030	0.000	0.000	0.000	0.000
39	B	365	LEU	0	0.038	0.018	17.824	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	366	ASP	-1	-0.843	-0.911	20.609	0.181	0.181	0.000	0.000	0.000	0.000
41	B	367	SER	0	-0.093	-0.031	18.610	0.011	0.011	0.000	0.000	0.000	0.000
42	B	368	LEU	0	-0.030	-0.009	15.853	0.013	0.013	0.000	0.000	0.000	0.000
43	B	369	LEU	0	-0.074	-0.041	19.960	-0.036	-0.036	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:327:SER)