FMO DATABASE

FMODB ID: 892RY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-115059.082507
FMO2-HF: Nuclear repulsion	101545.730421
FMO2-HF: Total energy	-13513.352086
FMO2-MP2: Total energy	-13551.842887

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.
-29.73	-28.737	10.809	-5.328	-6.475	-0.054

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 : 0.923 / q_NPA : 0.948

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	0.883	0.945	3.870	24.422	26.573	-0.012	-0.997	-1.143	0.000
4	A	4	GLN	0	0.069	0.054	1.820	-30.331	-32.671	10.541	-4.027	-4.174	-0.051
5	A	5	ILE	0	-0.040	-0.024	2.671	0.678	1.860	0.280	-0.304	-1.158	-0.003
6	A	6	GLU	-1	-0.860	-0.926	5.638	-20.525	-20.525	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.794	-0.895	7.500	-28.871	-28.871	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.769	0.851	6.949	30.259	30.259	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.004	0.005	9.032	2.545	2.545	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.891	-0.952	11.471	-19.677	-19.677	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.854	-0.900	11.816	-22.711	-22.711	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.009	-0.012	11.509	1.689	1.689	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.006	0.007	14.710	1.454	1.454	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.014	0.004	16.743	1.551	1.551	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.901	0.938	17.369	15.420	15.420	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.060	0.034	18.981	0.761	0.761	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.052	0.019	20.919	1.019	1.019	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.061	-0.022	22.188	0.313	0.313	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.040	0.012	21.573	0.586	0.586	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.039	-0.017	24.631	0.583	0.583	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.015	-0.022	26.489	0.890	0.890	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.894	-0.938	26.302	-11.199	-11.199	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.023	0.011	28.052	0.424	0.424	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.012	-0.006	30.985	0.394	0.394	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.864	0.935	28.928	10.479	10.479	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.029	0.009	31.536	0.292	0.292	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.883	0.917	34.524	8.843	8.843	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.931	0.978	36.173	8.743	8.743	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.027	-0.006	36.897	0.211	0.211	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.023	-0.003	37.595	0.178	0.178	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.009	0.008	41.063	0.132	0.132	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.931	-0.955	38.645	-8.282	-8.282	0.000	0.000	0.000	0.000

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