FMO DATABASE

FMODB ID: YYG42

Calculation Name: 1N6J-G-Xray372

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: 2023-06-20

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	26
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-69942.420139
FMO2-HF: Nuclear repulsion	60681.46432
FMO2-HF: Total energy	-9260.955819
FMO2-MP2: Total energy	-9288.432221

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:101:SER)

Summations of interaction energy for fragment #1(G:101: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.
-1.503	1.155	6.772	-3.307	-6.124	-0.01

Interaction energy analysis for fragmet #1(G:101:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.004

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	G	103	LYS	1	0.976	0.978	3.856	0.248	1.222	-0.010	-0.425	-0.539	0.002
4	G	104	GLY	0	0.041	0.035	2.547	-0.761	0.878	1.224	-1.277	-1.587	0.008
5	G	105	SER	0	-0.067	-0.025	2.808	1.416	1.526	1.093	0.133	-1.335	-0.003
6	G	106	ILE	0	0.032	0.024	2.393	-2.148	-2.224	4.466	-1.729	-2.661	-0.017
7	G	107	SER	0	0.034	0.010	4.420	-0.103	-0.092	-0.001	-0.009	-0.002	0.000
8	G	108	GLU	-1	-0.789	-0.926	6.517	0.026	0.026	0.000	0.000	0.000	0.000
9	G	109	GLU	-1	-0.907	-0.941	10.128	0.437	0.437	0.000	0.000	0.000	0.000
10	G	110	THR	0	-0.009	-0.009	7.497	-0.014	-0.014	0.000	0.000	0.000	0.000
11	G	111	LYS	1	0.904	0.948	9.178	0.011	0.011	0.000	0.000	0.000	0.000
12	G	112	GLN	0	0.006	-0.006	10.674	-0.029	-0.029	0.000	0.000	0.000	0.000
13	G	113	LYS	1	0.959	1.001	13.060	-0.388	-0.388	0.000	0.000	0.000	0.000
14	G	114	LEU	0	0.019	0.013	11.250	-0.020	-0.020	0.000	0.000	0.000	0.000
15	G	115	LYS	1	0.977	0.991	14.266	-0.093	-0.093	0.000	0.000	0.000	0.000
16	G	116	SER	0	0.022	0.004	16.598	-0.020	-0.020	0.000	0.000	0.000	0.000
17	G	117	ALA	0	-0.001	0.045	17.530	-0.015	-0.015	0.000	0.000	0.000	0.000
18	G	118	ILE	0	-0.005	-0.007	16.579	-0.013	-0.013	0.000	0.000	0.000	0.000
19	G	119	LEU	0	0.012	-0.004	20.038	-0.013	-0.013	0.000	0.000	0.000	0.000
20	G	120	SER	0	-0.131	-0.076	21.806	-0.006	-0.006	0.000	0.000	0.000	0.000
21	G	121	ALA	0	0.013	-0.014	23.489	-0.002	-0.002	0.000	0.000	0.000	0.000
22	G	122	GLN	0	-0.049	-0.024	21.974	-0.003	-0.003	0.000	0.000	0.000	0.000
23	G	123	SER	0	-0.002	-0.004	17.904	0.018	0.018	0.000	0.000	0.000	0.000
24	G	124	ALA	0	0.015	0.007	19.577	-0.013	-0.013	0.000	0.000	0.000	0.000
25	G	125	ALA	0	-0.049	-0.029	18.413	-0.009	-0.009	0.000	0.000	0.000	0.000
26	G	126	ASN	0	-0.024	0.010	20.549	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:101:SER)