FMO DATABASE

FMODB ID: Q894Y

Calculation Name: 1N6J-G-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N6J

Chain ID: G

ChEMBL ID:

UniProt ID: Q9Y6J0

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	28
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-71971.496979
FMO2-HF: Nuclear repulsion	62539.556747
FMO2-HF: Total energy	-9431.940232
FMO2-MP2: Total energy	-9459.956707

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(G:100:ACE )

Summations of interaction energy for fragment #1(G:100:ACE )

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.
2.17	2.995	-0.005	-0.384	-0.435	0

Interaction energy analysis for fragmet #1(G:100:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.009

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].
3	G	102	PRO	0	0.017	0.016	3.852	0.911	1.736	-0.005	-0.384	-0.435
4	G	103	LYS	1	0.972	0.976	6.879	0.590	0.590	0.000	0.000	0.000
5	G	104	GLY	0	0.057	0.044	6.925	0.188	0.188	0.000	0.000	0.000
6	G	105	SER	0	-0.079	-0.032	7.877	0.091	0.091	0.000	0.000	0.000
7	G	106	ILE	0	0.037	0.026	6.748	-0.598	-0.598	0.000	0.000	0.000
8	G	107	SER	0	0.037	0.010	7.103	0.187	0.187	0.000	0.000	0.000
9	G	108	GLU	-1	-0.792	-0.927	8.697	-0.329	-0.329	0.000	0.000	0.000
10	G	109	GLU	-1	-0.908	-0.941	10.824	-0.152	-0.152	0.000	0.000	0.000
11	G	110	THR	0	-0.008	-0.009	8.261	0.102	0.102	0.000	0.000	0.000
12	G	111	LYS	1	0.902	0.948	10.972	0.572	0.572	0.000	0.000	0.000
13	G	112	GLN	0	0.009	-0.005	13.246	0.079	0.079	0.000	0.000	0.000
14	G	113	LYS	1	0.961	1.002	12.900	0.185	0.185	0.000	0.000	0.000
15	G	114	LEU	0	0.015	0.012	13.873	0.031	0.031	0.000	0.000	0.000
16	G	115	LYS	1	0.979	0.991	16.165	0.204	0.204	0.000	0.000	0.000
17	G	116	SER	0	0.023	0.004	18.863	0.025	0.025	0.000	0.000	0.000
18	G	117	ALA	0	-0.004	0.045	18.827	0.017	0.017	0.000	0.000	0.000
19	G	118	ILE	0	-0.005	-0.007	19.066	0.012	0.012	0.000	0.000	0.000
20	G	119	LEU	0	0.013	-0.003	22.099	0.009	0.009	0.000	0.000	0.000
21	G	120	SER	0	-0.133	-0.077	23.242	0.011	0.011	0.000	0.000	0.000
22	G	121	ALA	0	0.015	-0.013	25.337	0.008	0.008	0.000	0.000	0.000
23	G	122	GLN	0	-0.048	-0.023	22.866	0.015	0.015	0.000	0.000	0.000
24	G	123	SER	0	0.003	-0.002	19.536	0.003	0.003	0.000	0.000	0.000
25	G	124	ALA	0	0.012	0.003	20.578	0.006	0.006	0.000	0.000	0.000
26	G	125	ALA	0	-0.051	-0.036	20.415	0.003	0.003	0.000	0.000	0.000
27	G	126	ASN	0	-0.068	-0.017	22.445	-0.002	-0.002	0.000	0.000	0.000
28	G	127	NME	0	0.037	0.031	25.807	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:100:ACE )