FMO DATABASE

FMODB ID: 2JLQR

Calculation Name: 4IV1-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IV1

Chain ID: D

ChEMBL ID:

UniProt ID: Q6PN23

Base Structure: X-ray

Registration Date: 2023-06-22

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	45
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-137844.946462
FMO2-HF: Nuclear repulsion	120088.691553
FMO2-HF: Total energy	-17756.254909
FMO2-MP2: Total energy	-17806.866776

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:15:SER)

Summations of interaction energy for fragment #1(D:15: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.
-2.389	0.73	-0.034	-1.58	-1.502	0.01

Interaction energy analysis for fragmet #1(D:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.026

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	D	17	ASN	0	-0.023	-0.017	3.760	-2.887	0.007	-0.032	-1.529	-1.332	0.010
4	D	18	THR	0	-0.006	-0.015	4.076	-0.038	0.158	-0.001	-0.048	-0.146	0.000
5	D	19	GLY	0	0.032	0.018	4.990	-0.624	-0.595	-0.001	-0.003	-0.024	0.000
6	D	20	SER	0	-0.037	-0.001	7.424	0.474	0.474	0.000	0.000	0.000	0.000
7	D	21	ILE	0	0.035	0.013	8.184	-0.086	-0.086	0.000	0.000	0.000	0.000
8	D	22	ILE	0	-0.046	-0.025	10.575	0.154	0.154	0.000	0.000	0.000	0.000
9	D	23	ASN	0	0.010	-0.001	10.225	-0.211	-0.211	0.000	0.000	0.000	0.000
10	D	24	ASN	0	0.021	0.010	9.505	-0.074	-0.074	0.000	0.000	0.000	0.000
11	D	25	TYR	0	-0.027	-0.007	11.447	0.153	0.153	0.000	0.000	0.000	0.000
12	D	26	TYR	0	-0.011	0.005	13.475	0.133	0.133	0.000	0.000	0.000	0.000
13	D	27	MET	0	0.000	0.003	12.625	-0.030	-0.030	0.000	0.000	0.000	0.000
14	D	28	GLN	0	0.077	0.027	7.673	-0.111	-0.111	0.000	0.000	0.000	0.000
15	D	29	GLN	0	0.020	-0.017	11.246	0.007	0.007	0.000	0.000	0.000	0.000
16	D	30	TYR	0	-0.051	-0.022	13.849	0.022	0.022	0.000	0.000	0.000	0.000
17	D	31	GLN	0	-0.015	0.007	8.855	0.046	0.046	0.000	0.000	0.000	0.000
18	D	32	ASN	0	-0.045	-0.026	6.571	-0.237	-0.237	0.000	0.000	0.000	0.000
19	D	33	SER	0	0.045	0.037	10.108	0.005	0.005	0.000	0.000	0.000	0.000
20	D	34	MET	0	-0.034	-0.023	10.791	0.067	0.067	0.000	0.000	0.000	0.000
21	D	35	ASP	-1	-0.918	-0.938	9.822	1.148	1.148	0.000	0.000	0.000	0.000
22	D	36	THR	0	-0.044	-0.028	13.088	-0.031	-0.031	0.000	0.000	0.000	0.000
23	D	37	GLN	0	-0.003	-0.008	13.480	0.032	0.032	0.000	0.000	0.000	0.000
24	D	38	LEU	0	-0.005	0.005	17.819	-0.048	-0.048	0.000	0.000	0.000	0.000
25	D	65	ASN	0	0.011	-0.020	14.399	-0.119	-0.119	0.000	0.000	0.000	0.000
26	D	66	ASP	-1	-0.841	-0.920	12.708	0.856	0.856	0.000	0.000	0.000	0.000
27	D	67	TRP	0	-0.010	-0.010	15.058	-0.053	-0.053	0.000	0.000	0.000	0.000
28	D	68	PHE	0	0.073	0.013	16.801	-0.046	-0.046	0.000	0.000	0.000	0.000
29	D	69	SER	0	0.030	0.049	14.564	-0.086	-0.086	0.000	0.000	0.000	0.000
30	D	70	LYS	1	0.906	0.952	16.825	-0.655	-0.655	0.000	0.000	0.000	0.000
31	D	71	LEU	0	-0.007	0.000	19.917	-0.038	-0.038	0.000	0.000	0.000	0.000
32	D	72	ALA	0	0.006	0.008	19.354	-0.034	-0.034	0.000	0.000	0.000	0.000
33	D	73	SER	0	-0.041	-0.030	19.124	-0.024	-0.024	0.000	0.000	0.000	0.000
34	D	74	SER	0	-0.109	-0.050	21.746	-0.025	-0.025	0.000	0.000	0.000	0.000
35	D	75	ALA	0	0.004	0.016	24.647	-0.019	-0.019	0.000	0.000	0.000	0.000
36	D	76	PHE	0	0.010	0.006	26.654	0.000	0.000	0.000	0.000	0.000	0.000
37	D	77	SER	0	-0.007	-0.012	28.264	-0.003	-0.003	0.000	0.000	0.000	0.000
38	D	78	GLY	0	-0.026	-0.006	30.743	-0.001	-0.001	0.000	0.000	0.000	0.000
39	D	79	LEU	0	-0.007	-0.016	33.935	-0.005	-0.005	0.000	0.000	0.000	0.000
40	D	80	PHE	0	0.046	0.010	36.759	0.006	0.006	0.000	0.000	0.000	0.000
41	D	81	GLY	0	-0.040	-0.006	39.452	-0.005	-0.005	0.000	0.000	0.000	0.000
42	D	82	ALA	0	0.007	0.003	43.152	0.002	0.002	0.000	0.000	0.000	0.000
43	D	83	LEU	0	-0.002	0.005	40.641	-0.002	-0.002	0.000	0.000	0.000	0.000
44	D	84	LEU	0	0.002	0.008	44.088	0.000	0.000	0.000	0.000	0.000	0.000
45	D	85	ALA	0	-0.005	0.000	42.877	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:15:SER)