FMO DATABASE

FMODB ID: GNZ81

Calculation Name: 1L2W-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2W

Chain ID: I

ChEMBL ID:

UniProt ID: P08008

Base Structure: X-ray

Registration Date: 2023-06-19

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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-187247.095136
FMO2-HF: Nuclear repulsion	165437.698851
FMO2-HF: Total energy	-21809.396285
FMO2-MP2: Total energy	-21871.902575

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(I:22:SER)

Summations of interaction energy for fragment #1(I:22: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.
-8.849	-5.797	0.053	-1.539	-1.565	-0.004

Interaction energy analysis for fragmet #1(I:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.003

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	I	24	GLY	0	0.021	0.007	3.430	-2.850	-1.374	0.009	-0.811	-0.675	0.001
4	I	25	GLU	-1	-0.937	-0.973	3.377	-9.295	-7.744	0.045	-0.725	-0.870	-0.005
5	I	26	MET	0	0.013	0.004	5.376	0.549	0.574	-0.001	-0.003	-0.020	0.000
6	I	27	SER	0	-0.034	-0.020	7.312	0.181	0.181	0.000	0.000	0.000	0.000
7	I	28	GLY	0	-0.016	-0.007	6.299	0.282	0.282	0.000	0.000	0.000	0.000
8	I	29	ARG	1	0.927	0.973	7.333	1.715	1.715	0.000	0.000	0.000	0.000
9	I	30	SER	0	0.058	0.036	6.589	-0.243	-0.243	0.000	0.000	0.000	0.000
10	I	31	VAL	0	-0.028	-0.012	7.478	0.616	0.616	0.000	0.000	0.000	0.000
11	I	32	SER	0	-0.014	-0.010	9.625	0.083	0.083	0.000	0.000	0.000	0.000
12	I	33	GLN	0	0.008	0.010	12.389	0.044	0.044	0.000	0.000	0.000	0.000
13	I	34	GLN	0	-0.011	-0.010	15.844	0.065	0.065	0.000	0.000	0.000	0.000
14	I	35	THR	0	-0.017	-0.011	18.813	0.013	0.013	0.000	0.000	0.000	0.000
15	I	36	SER	0	0.003	0.008	22.485	-0.011	-0.011	0.000	0.000	0.000	0.000
16	I	37	ASP	-1	-0.812	-0.897	24.405	-0.306	-0.306	0.000	0.000	0.000	0.000
17	I	38	GLN	0	0.011	-0.016	27.316	0.011	0.011	0.000	0.000	0.000	0.000
18	I	39	TYR	0	0.015	0.011	28.592	0.009	0.009	0.000	0.000	0.000	0.000
19	I	40	ALA	0	0.028	0.010	25.842	0.006	0.006	0.000	0.000	0.000	0.000
20	I	41	ASN	0	-0.037	-0.037	27.834	0.008	0.008	0.000	0.000	0.000	0.000
21	I	42	ASN	0	-0.029	-0.006	29.636	0.020	0.020	0.000	0.000	0.000	0.000
22	I	43	LEU	0	-0.047	-0.020	28.642	0.011	0.011	0.000	0.000	0.000	0.000
23	I	44	ALA	0	-0.009	-0.009	28.109	0.005	0.005	0.000	0.000	0.000	0.000
24	I	45	GLY	0	-0.001	0.014	29.973	0.006	0.006	0.000	0.000	0.000	0.000
25	I	46	ARG	1	0.837	0.919	33.186	0.202	0.202	0.000	0.000	0.000	0.000
26	I	47	THR	0	-0.036	-0.012	35.130	0.003	0.003	0.000	0.000	0.000	0.000
27	I	48	GLU	-1	-0.866	-0.940	38.102	-0.163	-0.163	0.000	0.000	0.000	0.000
28	I	49	SER	0	-0.041	-0.006	40.786	0.004	0.004	0.000	0.000	0.000	0.000
29	I	50	PRO	0	0.024	-0.003	43.727	-0.001	-0.001	0.000	0.000	0.000	0.000
30	I	51	GLN	0	-0.007	0.005	45.314	0.007	0.007	0.000	0.000	0.000	0.000
31	I	52	GLY	0	0.003	0.005	47.924	0.001	0.001	0.000	0.000	0.000	0.000
32	I	53	SER	0	-0.023	-0.016	50.477	-0.002	-0.002	0.000	0.000	0.000	0.000
33	I	54	SER	0	0.055	0.004	50.467	0.001	0.001	0.000	0.000	0.000	0.000
34	I	55	LEU	0	-0.011	-0.004	49.040	0.001	0.001	0.000	0.000	0.000	0.000
35	I	56	ALA	0	0.041	0.013	52.455	0.002	0.002	0.000	0.000	0.000	0.000
36	I	57	SER	0	-0.023	0.003	55.651	0.002	0.002	0.000	0.000	0.000	0.000
37	I	58	ARG	1	0.923	0.952	50.686	0.082	0.082	0.000	0.000	0.000	0.000
38	I	59	ILE	0	0.040	0.028	56.921	0.001	0.001	0.000	0.000	0.000	0.000
39	I	60	ILE	0	-0.029	0.000	52.858	-0.003	-0.003	0.000	0.000	0.000	0.000
40	I	61	GLU	-1	-0.918	-0.961	54.907	-0.056	-0.056	0.000	0.000	0.000	0.000
41	I	62	ARG	1	0.919	0.963	53.217	0.051	0.051	0.000	0.000	0.000	0.000
42	I	63	LEU	0	0.014	-0.003	49.612	0.002	0.002	0.000	0.000	0.000	0.000
43	I	64	SER	0	0.008	0.010	53.548	0.000	0.000	0.000	0.000	0.000	0.000
44	I	65	SER	0	-0.020	-0.007	54.079	0.001	0.001	0.000	0.000	0.000	0.000
45	I	66	VAL	0	0.017	0.002	47.702	-0.002	-0.002	0.000	0.000	0.000	0.000
46	I	67	ALA	0	0.029	0.016	49.054	0.002	0.002	0.000	0.000	0.000	0.000
47	I	68	HIS	0	0.068	0.025	49.073	-0.003	-0.003	0.000	0.000	0.000	0.000
48	I	69	SER	0	0.010	-0.007	45.587	0.000	0.000	0.000	0.000	0.000	0.000
49	I	70	VAL	0	0.007	0.001	44.477	-0.005	-0.005	0.000	0.000	0.000	0.000
50	I	71	ILE	0	0.053	0.043	44.167	-0.003	-0.003	0.000	0.000	0.000	0.000
51	I	72	GLY	0	0.026	0.017	43.860	-0.001	-0.001	0.000	0.000	0.000	0.000
52	I	73	PHE	0	-0.034	-0.020	37.165	-0.003	-0.003	0.000	0.000	0.000	0.000
53	I	74	ILE	0	0.040	-0.003	39.592	-0.004	-0.004	0.000	0.000	0.000	0.000
54	I	75	GLN	0	-0.019	-0.025	40.036	-0.001	-0.001	0.000	0.000	0.000	0.000
55	I	76	ARG	1	0.879	0.966	37.043	0.125	0.125	0.000	0.000	0.000	0.000
56	I	77	MET	0	-0.031	-0.020	34.008	-0.008	-0.008	0.000	0.000	0.000	0.000
57	I	78	PHE	0	-0.035	0.015	35.653	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:22:SER)