FMO DATABASE

FMODB ID: 6NG2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-137874.093893
FMO2-HF: Nuclear repulsion	120117.626323
FMO2-HF: Total energy	-17756.46757
FMO2-MP2: Total energy	-17807.030908

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.
-2.716	0.238	-0.033	-1.494	-1.426	0.009

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 : 0.027 / q_NPA : 0.018

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	17	ASN	0	-0.018	-0.014	3.760	-2.455	0.253	-0.032	-1.434	-1.241	0.009
4	D	18	THR	0	-0.002	-0.011	3.646	-0.463	-0.243	0.000	-0.057	-0.163	0.000
5	D	19	GLY	0	0.027	0.009	5.007	-0.615	-0.589	-0.001	-0.003	-0.022	0.000
6	D	20	SER	0	-0.030	0.005	7.440	0.458	0.458	0.000	0.000	0.000	0.000
7	D	21	ILE	0	0.021	0.006	8.192	-0.066	-0.066	0.000	0.000	0.000	0.000
8	D	22	ILE	0	-0.050	-0.026	10.583	0.151	0.151	0.000	0.000	0.000	0.000
9	D	23	ASN	0	0.032	0.003	10.213	-0.261	-0.261	0.000	0.000	0.000	0.000
10	D	24	ASN	0	0.015	0.008	9.445	-0.034	-0.034	0.000	0.000	0.000	0.000
11	D	25	TYR	0	-0.022	-0.008	11.449	0.156	0.156	0.000	0.000	0.000	0.000
12	D	26	TYR	0	-0.018	0.000	13.406	0.139	0.139	0.000	0.000	0.000	0.000
13	D	27	MET	0	0.012	0.006	12.614	-0.034	-0.034	0.000	0.000	0.000	0.000
14	D	28	GLN	0	0.078	0.028	7.861	-0.091	-0.091	0.000	0.000	0.000	0.000
15	D	29	GLN	0	0.020	-0.015	11.232	-0.046	-0.046	0.000	0.000	0.000	0.000
16	D	30	TYR	0	-0.058	-0.021	13.824	0.030	0.030	0.000	0.000	0.000	0.000
17	D	31	GLN	0	-0.026	0.008	8.878	-0.014	-0.014	0.000	0.000	0.000	0.000
18	D	32	ASN	0	-0.044	-0.030	6.776	-0.253	-0.253	0.000	0.000	0.000	0.000
19	D	33	SER	0	0.058	0.045	10.046	0.046	0.046	0.000	0.000	0.000	0.000
20	D	34	MET	0	-0.045	-0.023	10.532	0.055	0.055	0.000	0.000	0.000	0.000
21	D	35	ASP	-1	-0.907	-0.940	9.589	0.909	0.909	0.000	0.000	0.000	0.000
22	D	36	THR	0	-0.040	-0.027	12.947	-0.029	-0.029	0.000	0.000	0.000	0.000
23	D	37	GLN	0	-0.020	-0.017	13.518	0.037	0.037	0.000	0.000	0.000	0.000
24	D	38	LEU	0	0.005	0.012	17.713	-0.044	-0.044	0.000	0.000	0.000	0.000
25	D	65	ASN	0	0.026	-0.009	14.424	-0.102	-0.102	0.000	0.000	0.000	0.000
26	D	66	ASP	-1	-0.820	-0.908	12.883	0.902	0.902	0.000	0.000	0.000	0.000
27	D	67	TRP	0	0.001	-0.009	15.068	-0.052	-0.052	0.000	0.000	0.000	0.000
28	D	68	PHE	0	0.070	0.014	16.746	-0.049	-0.049	0.000	0.000	0.000	0.000
29	D	69	SER	0	0.017	0.039	14.707	-0.089	-0.089	0.000	0.000	0.000	0.000
30	D	70	LYS	1	0.876	0.944	16.828	-0.740	-0.740	0.000	0.000	0.000	0.000
31	D	71	LEU	0	0.001	0.007	19.920	-0.039	-0.039	0.000	0.000	0.000	0.000
32	D	72	ALA	0	0.001	0.007	19.330	-0.037	-0.037	0.000	0.000	0.000	0.000
33	D	73	SER	0	-0.045	-0.040	19.167	-0.022	-0.022	0.000	0.000	0.000	0.000
34	D	74	SER	0	-0.101	-0.050	21.743	-0.026	-0.026	0.000	0.000	0.000	0.000
35	D	75	ALA	0	-0.007	0.010	24.645	-0.023	-0.023	0.000	0.000	0.000	0.000
36	D	76	PHE	0	0.008	0.005	26.653	0.000	0.000	0.000	0.000	0.000	0.000
37	D	77	SER	0	-0.003	-0.009	28.351	-0.002	-0.002	0.000	0.000	0.000	0.000
38	D	78	GLY	0	-0.023	-0.003	30.737	-0.002	-0.002	0.000	0.000	0.000	0.000
39	D	79	LEU	0	-0.010	-0.018	33.928	-0.006	-0.006	0.000	0.000	0.000	0.000
40	D	80	PHE	0	0.058	0.020	36.754	0.006	0.006	0.000	0.000	0.000	0.000
41	D	81	GLY	0	-0.047	-0.014	39.447	-0.006	-0.006	0.000	0.000	0.000	0.000
42	D	82	ALA	0	0.002	-0.001	43.147	0.002	0.002	0.000	0.000	0.000	0.000
43	D	83	LEU	0	-0.008	0.008	40.332	-0.003	-0.003	0.000	0.000	0.000	0.000
44	D	84	LEU	0	0.032	0.020	44.079	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	85	ALA	0	-0.027	-0.012	42.909	-0.003	-0.003	0.000	0.000	0.000	0.000

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