FMO DATABASE

FMODB ID: 59KGZ

Calculation Name: 1L2W-I-Xray309

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: 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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	59
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-189822.55672
FMO2-HF: Nuclear repulsion	167842.216869
FMO2-HF: Total energy	-21980.33985
FMO2-MP2: Total energy	-22043.387599

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:21:ACE )

Summations of interaction energy for fragment #1(I:21: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.
-1.719	1.491	0.481	-1.956	-1.735	-0.019

Interaction energy analysis for fragmet #1(I:21:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.016

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	23	VAL	0	-0.005	0.013	3.839	0.828	1.642	-0.006	-0.359	-0.450	-0.001
4	I	24	GLY	0	0.018	0.005	5.331	0.242	0.242	0.000	0.000	0.000	0.000
5	I	25	GLU	-1	-0.926	-0.969	2.727	-3.177	-0.781	0.487	-1.597	-1.285	-0.018
6	I	26	MET	0	0.017	0.004	6.699	-0.055	-0.055	0.000	0.000	0.000	0.000
7	I	27	SER	0	-0.033	-0.020	9.364	0.081	0.081	0.000	0.000	0.000	0.000
8	I	28	GLY	0	-0.013	-0.004	6.671	0.110	0.110	0.000	0.000	0.000	0.000
9	I	29	ARG	1	0.925	0.971	7.502	0.325	0.325	0.000	0.000	0.000	0.000
10	I	30	SER	0	0.055	0.033	6.597	-0.143	-0.143	0.000	0.000	0.000	0.000
11	I	31	VAL	0	-0.023	-0.009	7.427	0.013	0.013	0.000	0.000	0.000	0.000
12	I	32	SER	0	-0.016	-0.011	10.339	0.051	0.051	0.000	0.000	0.000	0.000
13	I	33	GLN	0	0.007	0.010	13.101	-0.020	-0.020	0.000	0.000	0.000	0.000
14	I	34	GLN	0	-0.010	-0.010	16.757	0.015	0.015	0.000	0.000	0.000	0.000
15	I	35	THR	0	-0.018	-0.012	19.402	-0.011	-0.011	0.000	0.000	0.000	0.000
16	I	36	SER	0	0.004	0.009	23.141	0.000	0.000	0.000	0.000	0.000	0.000
17	I	37	ASP	-1	-0.812	-0.898	25.063	0.009	0.009	0.000	0.000	0.000	0.000
18	I	38	GLN	0	0.012	-0.015	27.740	-0.006	-0.006	0.000	0.000	0.000	0.000
19	I	39	TYR	0	0.015	0.011	28.847	-0.004	-0.004	0.000	0.000	0.000	0.000
20	I	40	ALA	0	0.028	0.010	26.495	-0.004	-0.004	0.000	0.000	0.000	0.000
21	I	41	ASN	0	-0.041	-0.038	28.454	-0.007	-0.007	0.000	0.000	0.000	0.000
22	I	42	ASN	0	-0.025	-0.005	30.441	-0.002	-0.002	0.000	0.000	0.000	0.000
23	I	43	LEU	0	-0.049	-0.020	29.199	-0.002	-0.002	0.000	0.000	0.000	0.000
24	I	44	ALA	0	-0.008	-0.008	29.056	-0.003	-0.003	0.000	0.000	0.000	0.000
25	I	45	GLY	0	-0.001	0.014	30.927	-0.003	-0.003	0.000	0.000	0.000	0.000
26	I	46	ARG	1	0.835	0.919	34.188	0.023	0.023	0.000	0.000	0.000	0.000
27	I	47	THR	0	-0.034	-0.012	36.164	-0.002	-0.002	0.000	0.000	0.000	0.000
28	I	48	GLU	-1	-0.866	-0.940	39.380	-0.021	-0.021	0.000	0.000	0.000	0.000
29	I	49	SER	0	-0.042	-0.007	42.094	0.000	0.000	0.000	0.000	0.000	0.000
30	I	50	PRO	0	0.024	-0.002	45.492	0.000	0.000	0.000	0.000	0.000	0.000
31	I	51	GLN	0	-0.006	0.005	47.001	0.002	0.002	0.000	0.000	0.000	0.000
32	I	52	GLY	0	0.002	0.005	49.642	-0.001	-0.001	0.000	0.000	0.000	0.000
33	I	53	SER	0	-0.025	-0.016	52.414	0.000	0.000	0.000	0.000	0.000	0.000
34	I	54	SER	0	0.055	0.004	52.505	0.000	0.000	0.000	0.000	0.000	0.000
35	I	55	LEU	0	-0.010	-0.004	51.558	0.000	0.000	0.000	0.000	0.000	0.000
36	I	56	ALA	0	0.041	0.014	54.801	0.000	0.000	0.000	0.000	0.000	0.000
37	I	57	SER	0	-0.024	0.004	58.084	0.000	0.000	0.000	0.000	0.000	0.000
38	I	58	ARG	1	0.923	0.952	52.701	0.019	0.019	0.000	0.000	0.000	0.000
39	I	59	ILE	0	0.040	0.028	59.194	0.000	0.000	0.000	0.000	0.000	0.000
40	I	60	ILE	0	-0.029	0.001	55.459	-0.001	-0.001	0.000	0.000	0.000	0.000
41	I	61	GLU	-1	-0.919	-0.962	57.502	-0.017	-0.017	0.000	0.000	0.000	0.000
42	I	62	ARG	1	0.919	0.962	56.198	0.023	0.023	0.000	0.000	0.000	0.000
43	I	63	LEU	0	0.014	-0.003	52.283	0.001	0.001	0.000	0.000	0.000	0.000
44	I	64	SER	0	0.008	0.011	56.289	-0.001	-0.001	0.000	0.000	0.000	0.000
45	I	65	SER	0	-0.020	-0.007	56.811	0.000	0.000	0.000	0.000	0.000	0.000
46	I	66	VAL	0	0.019	0.003	50.345	0.000	0.000	0.000	0.000	0.000	0.000
47	I	67	ALA	0	0.038	0.018	51.617	0.001	0.001	0.000	0.000	0.000	0.000
48	I	68	HIS	0	0.061	0.022	51.226	-0.001	-0.001	0.000	0.000	0.000	0.000
49	I	69	SER	0	0.007	-0.007	47.579	-0.001	-0.001	0.000	0.000	0.000	0.000
50	I	70	VAL	0	0.009	0.002	46.676	-0.002	-0.002	0.000	0.000	0.000	0.000
51	I	71	ILE	0	0.055	0.043	46.663	-0.002	-0.002	0.000	0.000	0.000	0.000
52	I	72	GLY	0	0.027	0.017	46.253	-0.002	-0.002	0.000	0.000	0.000	0.000
53	I	73	PHE	0	-0.032	-0.019	39.370	-0.002	-0.002	0.000	0.000	0.000	0.000
54	I	74	ILE	0	0.049	0.003	42.134	-0.002	-0.002	0.000	0.000	0.000	0.000
55	I	75	GLN	0	-0.006	-0.031	42.817	-0.001	-0.001	0.000	0.000	0.000	0.000
56	I	76	ARG	1	0.891	0.967	39.457	0.037	0.037	0.000	0.000	0.000	0.000
57	I	77	MET	0	-0.040	-0.026	36.579	-0.003	-0.003	0.000	0.000	0.000	0.000
58	I	78	PHE	0	-0.060	-0.004	38.557	-0.002	-0.002	0.000	0.000	0.000	0.000
59	I	79	NME	0	-0.007	0.018	41.148	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:21:ACE )