FMO DATABASE

FMODB ID: Z6N8N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-137837.568748
FMO2-HF: Nuclear repulsion	120080.946341
FMO2-HF: Total energy	-17756.622407
FMO2-MP2: Total energy	-17807.154489

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.
-3.818	-0.206	0.327	-1.955	-1.984	0.001

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 : 0.033 / q_NPA : 0.025

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	-0.034	-0.019	3.694	-1.741	0.545	-0.010	-1.286	-0.991	0.006
4	D	18	THR	0	-0.011	-0.015	2.710	-2.551	-1.349	0.338	-0.646	-0.893	-0.005
5	D	19	GLY	0	0.044	0.020	4.343	-0.431	-0.307	-0.001	-0.023	-0.100	0.000
6	D	20	SER	0	-0.049	-0.023	6.828	0.415	0.415	0.000	0.000	0.000	0.000
7	D	21	ILE	0	0.026	0.016	7.878	0.139	0.139	0.000	0.000	0.000	0.000
8	D	22	ILE	0	-0.056	-0.015	10.251	0.178	0.178	0.000	0.000	0.000	0.000
9	D	23	ASN	0	0.037	0.009	9.841	-0.225	-0.225	0.000	0.000	0.000	0.000
10	D	24	ASN	0	0.006	-0.010	9.134	-0.055	-0.055	0.000	0.000	0.000	0.000
11	D	25	TYR	0	-0.001	0.010	11.201	0.148	0.148	0.000	0.000	0.000	0.000
12	D	26	TYR	0	-0.028	-0.012	12.816	0.110	0.110	0.000	0.000	0.000	0.000
13	D	27	MET	0	0.012	0.004	12.067	0.004	0.004	0.000	0.000	0.000	0.000
14	D	28	GLN	0	0.077	0.034	7.962	-0.107	-0.107	0.000	0.000	0.000	0.000
15	D	29	GLN	0	0.015	-0.024	10.800	-0.052	-0.052	0.000	0.000	0.000	0.000
16	D	30	TYR	0	-0.043	-0.012	13.421	0.009	0.009	0.000	0.000	0.000	0.000
17	D	31	GLN	0	-0.044	-0.001	8.642	-0.075	-0.075	0.000	0.000	0.000	0.000
18	D	32	ASN	0	-0.032	-0.022	6.750	-0.118	-0.118	0.000	0.000	0.000	0.000
19	D	33	SER	0	0.053	0.035	10.166	0.024	0.024	0.000	0.000	0.000	0.000
20	D	34	MET	0	-0.045	-0.020	10.748	0.110	0.110	0.000	0.000	0.000	0.000
21	D	35	ASP	-1	-0.907	-0.938	9.721	0.701	0.701	0.000	0.000	0.000	0.000
22	D	36	THR	0	-0.029	-0.020	13.048	-0.007	-0.007	0.000	0.000	0.000	0.000
23	D	37	GLN	0	-0.036	-0.027	14.127	0.079	0.079	0.000	0.000	0.000	0.000
24	D	38	LEU	0	0.011	0.017	17.850	-0.040	-0.040	0.000	0.000	0.000	0.000
25	D	65	ASN	0	0.037	0.004	14.362	-0.071	-0.071	0.000	0.000	0.000	0.000
26	D	66	ASP	-1	-0.816	-0.902	13.400	0.508	0.508	0.000	0.000	0.000	0.000
27	D	67	TRP	0	0.029	0.016	15.409	-0.010	-0.010	0.000	0.000	0.000	0.000
28	D	68	PHE	0	0.056	0.018	17.066	-0.034	-0.034	0.000	0.000	0.000	0.000
29	D	69	SER	0	0.006	0.018	15.003	-0.025	-0.025	0.000	0.000	0.000	0.000
30	D	70	LYS	1	0.855	0.921	17.149	-0.596	-0.596	0.000	0.000	0.000	0.000
31	D	71	LEU	0	0.009	0.013	20.113	-0.027	-0.027	0.000	0.000	0.000	0.000
32	D	72	ALA	0	0.000	0.004	19.688	-0.025	-0.025	0.000	0.000	0.000	0.000
33	D	73	SER	0	-0.041	-0.038	19.555	-0.011	-0.011	0.000	0.000	0.000	0.000
34	D	74	SER	0	-0.102	-0.054	22.169	-0.012	-0.012	0.000	0.000	0.000	0.000
35	D	75	ALA	0	-0.011	0.007	25.052	-0.018	-0.018	0.000	0.000	0.000	0.000
36	D	76	PHE	0	0.009	0.002	26.951	0.001	0.001	0.000	0.000	0.000	0.000
37	D	77	SER	0	-0.006	-0.016	28.882	-0.006	-0.006	0.000	0.000	0.000	0.000
38	D	78	GLY	0	-0.018	0.007	31.160	0.003	0.003	0.000	0.000	0.000	0.000
39	D	79	LEU	0	-0.010	-0.013	34.211	-0.009	-0.009	0.000	0.000	0.000	0.000
40	D	80	PHE	0	0.024	0.003	37.368	0.006	0.006	0.000	0.000	0.000	0.000
41	D	81	GLY	0	-0.001	0.008	40.034	-0.005	-0.005	0.000	0.000	0.000	0.000
42	D	82	ALA	0	-0.019	-0.010	43.645	0.003	0.003	0.000	0.000	0.000	0.000
43	D	83	LEU	0	0.000	0.001	40.776	-0.002	-0.002	0.000	0.000	0.000	0.000
44	D	84	LEU	0	0.021	0.017	44.554	0.001	0.001	0.000	0.000	0.000	0.000
45	D	85	ALA	0	-0.022	-0.007	43.226	-0.004	-0.004	0.000	0.000	0.000	0.000

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