FMO DATABASE

FMODB ID: 824GY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-186966.322619
FMO2-HF: Nuclear repulsion	165156.628697
FMO2-HF: Total energy	-21809.693922
FMO2-MP2: Total energy	-21872.136867

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.
-22.414	-18.614	5.825	-5.166	-4.46	-0.05

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 : 0.009 / 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	I	24	GLY	0	0.020	0.008	3.370	-4.453	-2.296	0.013	-1.236	-0.935	0.004
4	I	25	GLU	-1	-0.917	-0.955	1.964	-21.164	-19.547	5.813	-3.927	-3.503	-0.054
5	I	26	MET	0	0.008	0.000	5.385	0.725	0.751	-0.001	-0.003	-0.022	0.000
6	I	27	SER	0	-0.019	-0.014	7.326	0.120	0.120	0.000	0.000	0.000	0.000
7	I	28	GLY	0	-0.008	0.000	6.285	0.259	0.259	0.000	0.000	0.000	0.000
8	I	29	ARG	1	0.913	0.962	7.319	1.548	1.548	0.000	0.000	0.000	0.000
9	I	30	SER	0	0.064	0.035	6.607	-0.235	-0.235	0.000	0.000	0.000	0.000
10	I	31	VAL	0	-0.018	-0.008	7.543	0.681	0.681	0.000	0.000	0.000	0.000
11	I	32	SER	0	-0.010	-0.009	9.891	0.015	0.015	0.000	0.000	0.000	0.000
12	I	33	GLN	0	-0.007	0.005	12.806	0.063	0.063	0.000	0.000	0.000	0.000
13	I	34	GLN	0	-0.004	-0.008	16.246	0.044	0.044	0.000	0.000	0.000	0.000
14	I	35	THR	0	-0.018	-0.012	19.199	0.014	0.014	0.000	0.000	0.000	0.000
15	I	36	SER	0	0.006	0.011	22.901	-0.003	-0.003	0.000	0.000	0.000	0.000
16	I	37	ASP	-1	-0.796	-0.894	24.735	-0.332	-0.332	0.000	0.000	0.000	0.000
17	I	38	GLN	0	0.013	-0.006	27.602	0.010	0.010	0.000	0.000	0.000	0.000
18	I	39	TYR	0	0.018	0.011	28.778	0.021	0.021	0.000	0.000	0.000	0.000
19	I	40	ALA	0	0.008	0.005	26.016	0.008	0.008	0.000	0.000	0.000	0.000
20	I	41	ASN	0	-0.041	-0.046	27.924	0.012	0.012	0.000	0.000	0.000	0.000
21	I	42	ASN	0	-0.029	-0.006	29.913	0.021	0.021	0.000	0.000	0.000	0.000
22	I	43	LEU	0	-0.039	-0.016	28.811	0.012	0.012	0.000	0.000	0.000	0.000
23	I	44	ALA	0	-0.012	-0.010	28.215	0.007	0.007	0.000	0.000	0.000	0.000
24	I	45	GLY	0	0.002	0.015	29.991	0.007	0.007	0.000	0.000	0.000	0.000
25	I	46	ARG	1	0.802	0.886	33.203	0.199	0.199	0.000	0.000	0.000	0.000
26	I	47	THR	0	-0.023	-0.010	35.146	0.004	0.004	0.000	0.000	0.000	0.000
27	I	48	GLU	-1	-0.856	-0.911	38.120	-0.156	-0.156	0.000	0.000	0.000	0.000
28	I	49	SER	0	-0.031	-0.002	40.803	0.003	0.003	0.000	0.000	0.000	0.000
29	I	50	PRO	0	0.031	-0.001	43.957	0.000	0.000	0.000	0.000	0.000	0.000
30	I	51	GLN	0	-0.014	0.003	45.335	0.006	0.006	0.000	0.000	0.000	0.000
31	I	52	GLY	0	0.010	0.007	47.944	0.001	0.001	0.000	0.000	0.000	0.000
32	I	53	SER	0	-0.002	-0.005	50.499	-0.001	-0.001	0.000	0.000	0.000	0.000
33	I	54	SER	0	0.037	-0.007	50.670	0.001	0.001	0.000	0.000	0.000	0.000
34	I	55	LEU	0	-0.029	-0.004	49.144	0.002	0.002	0.000	0.000	0.000	0.000
35	I	56	ALA	0	0.050	0.017	52.479	0.002	0.002	0.000	0.000	0.000	0.000
36	I	57	SER	0	-0.021	0.006	55.677	0.002	0.002	0.000	0.000	0.000	0.000
37	I	58	ARG	1	0.921	0.946	50.895	0.074	0.074	0.000	0.000	0.000	0.000
38	I	59	ILE	0	0.030	0.023	56.943	0.001	0.001	0.000	0.000	0.000	0.000
39	I	60	ILE	0	-0.031	-0.002	52.940	-0.002	-0.002	0.000	0.000	0.000	0.000
40	I	61	GLU	-1	-0.908	-0.954	54.922	-0.046	-0.046	0.000	0.000	0.000	0.000
41	I	62	ARG	1	0.917	0.961	53.263	0.039	0.039	0.000	0.000	0.000	0.000
42	I	63	LEU	0	0.003	-0.007	49.515	0.002	0.002	0.000	0.000	0.000	0.000
43	I	64	SER	0	0.025	0.015	53.571	0.001	0.001	0.000	0.000	0.000	0.000
44	I	65	SER	0	-0.019	-0.008	54.096	0.002	0.002	0.000	0.000	0.000	0.000
45	I	66	VAL	0	0.001	-0.003	47.728	-0.003	-0.003	0.000	0.000	0.000	0.000
46	I	67	ALA	0	0.034	0.020	49.116	0.002	0.002	0.000	0.000	0.000	0.000
47	I	68	HIS	0	0.069	0.023	49.179	-0.003	-0.003	0.000	0.000	0.000	0.000
48	I	69	SER	0	0.014	-0.004	45.604	0.000	0.000	0.000	0.000	0.000	0.000
49	I	70	VAL	0	0.002	-0.005	44.491	-0.004	-0.004	0.000	0.000	0.000	0.000
50	I	71	ILE	0	0.054	0.046	44.184	-0.002	-0.002	0.000	0.000	0.000	0.000
51	I	72	GLY	0	0.017	0.015	43.875	0.000	0.000	0.000	0.000	0.000	0.000
52	I	73	PHE	0	-0.023	-0.017	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
53	I	74	ILE	0	0.029	-0.003	39.609	-0.003	-0.003	0.000	0.000	0.000	0.000
54	I	75	GLN	0	-0.013	-0.021	40.056	0.000	0.000	0.000	0.000	0.000	0.000
55	I	76	ARG	1	0.884	0.966	36.852	0.092	0.092	0.000	0.000	0.000	0.000
56	I	77	MET	0	-0.043	-0.024	34.738	-0.005	-0.005	0.000	0.000	0.000	0.000
57	I	78	PHE	0	-0.021	0.016	35.674	-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:22:SER)