FMO DATABASE

FMODB ID: VQ381

Calculation Name: 4LX3-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LX3

Chain ID: B

ChEMBL ID:

UniProt ID: B2J066

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:

Apendix: None

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	36
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-119961.36785
FMO2-HF: Nuclear repulsion	105605.851141
FMO2-HF: Total energy	-14355.516709
FMO2-MP2: Total energy	-14397.442136

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:1:MET)

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

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.
1.848	3.184	-0.007	-0.51	-0.82	0.001

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.003

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	B	3	LYS	1	0.953	0.980	3.872	1.650	2.986	-0.007	-0.510	-0.820	0.001
4	B	4	ILE	0	0.038	0.016	6.150	0.435	0.435	0.000	0.000	0.000	0.000
5	B	5	ALA	0	-0.007	0.004	9.432	-0.111	-0.111	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.007	-0.001	10.924	0.000	0.000	0.000	0.000	0.000	0.000
7	B	7	ARG	1	0.995	0.990	14.435	0.110	0.110	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.921	0.964	16.911	-0.058	-0.058	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.032	0.022	20.488	0.012	0.012	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.015	-0.009	22.179	0.001	0.001	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.050	0.043	25.544	0.003	0.003	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.912	0.949	27.343	-0.019	-0.019	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.026	0.010	25.354	0.002	0.002	0.000	0.000	0.000	0.000
14	B	14	ASN	0	0.021	0.015	29.530	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	15	VAL	0	-0.042	-0.020	25.594	0.008	0.008	0.000	0.000	0.000	0.000
16	B	16	TYR	0	-0.012	-0.019	26.172	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.819	-0.868	24.609	0.102	0.102	0.000	0.000	0.000	0.000
18	B	18	ILE	0	-0.048	-0.024	23.886	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.021	0.010	25.839	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.014	0.005	23.773	0.000	0.000	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.800	-0.920	26.581	0.063	0.063	0.000	0.000	0.000	0.000
22	B	22	ARG	1	0.831	0.895	24.138	-0.105	-0.105	0.000	0.000	0.000	0.000
23	B	23	ASP	-1	-0.804	-0.884	21.149	0.108	0.108	0.000	0.000	0.000	0.000
24	B	24	HIS	1	0.766	0.902	21.565	-0.073	-0.073	0.000	0.000	0.000	0.000
25	B	25	ASN	0	-0.012	-0.008	18.189	0.028	0.028	0.000	0.000	0.000	0.000
26	B	26	PHE	0	0.033	0.013	19.172	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.038	0.021	16.909	0.027	0.027	0.000	0.000	0.000	0.000
28	B	28	LEU	0	-0.001	0.004	15.706	-0.045	-0.045	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.995	0.985	16.748	-0.352	-0.352	0.000	0.000	0.000	0.000
30	B	30	ASN	0	-0.062	-0.053	12.368	-0.052	-0.052	0.000	0.000	0.000	0.000
31	B	31	GLY	0	0.036	0.033	11.952	0.168	0.168	0.000	0.000	0.000	0.000
32	B	32	PHE	0	-0.040	-0.009	9.226	0.046	0.046	0.000	0.000	0.000	0.000
33	B	33	ILE	0	0.016	0.006	12.532	-0.071	-0.071	0.000	0.000	0.000	0.000
34	B	34	ALA	0	-0.028	-0.009	13.993	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	35	SER	0	0.021	0.001	16.779	-0.011	-0.011	0.000	0.000	0.000	0.000
36	B	36	ASN	0	-0.054	-0.043	19.498	0.014	0.014	0.000	0.000	0.000	0.000

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