FMO DATABASE

FMODB ID: G5NJ1

Calculation Name: 1W5L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W5L

Chain ID: A

ChEMBL ID:

UniProt ID: P03069

Base Structure: X-ray

Registration Date: 2023-09-21

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	32
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-114768.95405
FMO2-HF: Nuclear repulsion	101255.750139
FMO2-HF: Total energy	-13513.203911
FMO2-MP2: Total energy	-13551.641504

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(A:1:ARG)

Summations of interaction energy for fragment #1(A:1:ARG)

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.
-24.435	-18.23	6.301	-4.969	-7.537	-0.034

Interaction energy analysis for fragmet #1(A:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.932 / q_NPA : 0.958

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LYS	1	0.879	0.928	3.045	23.819	26.783	0.152	-1.384	-1.732	0.005
4	A	4	GLN	0	0.030	0.023	2.053	-26.483	-24.558	6.033	-3.247	-4.711	-0.037
5	A	5	ILE	0	-0.024	-0.016	2.922	0.671	1.987	0.116	-0.338	-1.094	-0.002
6	A	6	GLU	-1	-0.838	-0.910	5.565	-20.918	-20.918	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.805	-0.891	7.270	-27.455	-27.455	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.772	0.852	6.381	30.898	30.898	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.013	0.004	8.610	2.731	2.731	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.904	-0.944	11.097	-18.907	-18.907	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.863	-0.907	11.312	-23.248	-23.248	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.019	-0.027	10.798	1.536	1.536	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.004	-0.001	14.287	1.469	1.469	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.004	0.012	16.503	1.535	1.535	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.927	0.957	17.170	15.595	15.595	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.047	0.037	18.904	0.751	0.751	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.041	0.013	20.597	0.993	0.993	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.100	-0.053	22.034	0.318	0.318	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.038	0.012	21.382	0.555	0.555	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.023	-0.013	24.570	0.580	0.580	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.002	-0.002	26.447	0.789	0.789	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.910	-0.957	26.219	-11.136	-11.136	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.036	0.012	27.915	0.400	0.400	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.019	-0.002	30.932	0.373	0.373	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.890	0.944	28.727	10.456	10.456	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.013	0.001	31.281	0.277	0.277	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.987	0.999	33.920	9.075	9.075	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.936	0.965	36.462	8.620	8.620	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.035	-0.008	36.848	0.200	0.200	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	0.009	37.446	0.182	0.182	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.018	0.011	41.014	0.143	0.143	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-1.024	-1.016	38.177	-8.254	-8.254	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ARG)