FMO DATABASE

FMODB ID: N1JZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-186752.502258
FMO2-HF: Nuclear repulsion	164942.676648
FMO2-HF: Total energy	-21809.82561
FMO2-MP2: Total energy	-21872.241393

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.
-18.711	-16.84	8.759	-5.095	-5.534	-0.042

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 : 0.021 / q_NPA : 0.001

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	I	24	GLY	0	0.026	0.014	3.293	-3.026	-1.303	0.025	-0.918	-0.829	0.000
4	I	25	GLU	-1	-0.937	-0.969	2.024	-19.921	-19.781	8.735	-4.172	-4.703	-0.042
5	I	26	MET	0	-0.002	-0.002	4.684	1.022	1.030	-0.001	-0.005	-0.002	0.000
6	I	27	SER	0	-0.026	-0.022	6.750	0.034	0.034	0.000	0.000	0.000	0.000
7	I	28	GLY	0	-0.004	0.007	6.258	0.379	0.379	0.000	0.000	0.000	0.000
8	I	29	ARG	1	0.917	0.957	6.779	1.936	1.936	0.000	0.000	0.000	0.000
9	I	30	SER	0	0.073	0.043	5.916	-0.119	-0.119	0.000	0.000	0.000	0.000
10	I	31	VAL	0	-0.023	-0.011	6.833	0.782	0.782	0.000	0.000	0.000	0.000
11	I	32	SER	0	-0.008	-0.007	9.102	0.083	0.083	0.000	0.000	0.000	0.000
12	I	33	GLN	0	-0.004	0.004	11.897	0.059	0.059	0.000	0.000	0.000	0.000
13	I	34	GLN	0	-0.001	-0.009	15.456	0.047	0.047	0.000	0.000	0.000	0.000
14	I	35	THR	0	-0.020	-0.015	18.351	0.013	0.013	0.000	0.000	0.000	0.000
15	I	36	SER	0	0.010	0.014	22.124	0.002	0.002	0.000	0.000	0.000	0.000
16	I	37	ASP	-1	-0.787	-0.889	23.865	-0.347	-0.347	0.000	0.000	0.000	0.000
17	I	38	GLN	0	0.012	0.002	26.961	0.008	0.008	0.000	0.000	0.000	0.000
18	I	39	TYR	0	0.015	0.014	28.660	0.023	0.023	0.000	0.000	0.000	0.000
19	I	40	ALA	0	0.015	0.002	25.442	0.007	0.007	0.000	0.000	0.000	0.000
20	I	41	ASN	0	-0.044	-0.041	27.069	0.011	0.011	0.000	0.000	0.000	0.000
21	I	42	ASN	0	-0.025	-0.010	29.288	0.022	0.022	0.000	0.000	0.000	0.000
22	I	43	LEU	0	-0.053	-0.025	27.949	0.013	0.013	0.000	0.000	0.000	0.000
23	I	44	ALA	0	-0.015	-0.011	27.411	0.006	0.006	0.000	0.000	0.000	0.000
24	I	45	GLY	0	0.009	0.018	29.274	0.010	0.010	0.000	0.000	0.000	0.000
25	I	46	ARG	1	0.804	0.889	32.527	0.225	0.225	0.000	0.000	0.000	0.000
26	I	47	THR	0	-0.030	-0.010	34.426	0.004	0.004	0.000	0.000	0.000	0.000
27	I	48	GLU	-1	-0.860	-0.920	37.362	-0.177	-0.177	0.000	0.000	0.000	0.000
28	I	49	SER	0	-0.015	0.000	40.288	0.004	0.004	0.000	0.000	0.000	0.000
29	I	50	PRO	0	0.014	-0.002	43.259	0.000	0.000	0.000	0.000	0.000	0.000
30	I	51	GLN	0	-0.010	0.004	44.815	0.007	0.007	0.000	0.000	0.000	0.000
31	I	52	GLY	0	0.025	0.015	47.400	0.002	0.002	0.000	0.000	0.000	0.000
32	I	53	SER	0	-0.020	-0.018	50.307	-0.001	-0.001	0.000	0.000	0.000	0.000
33	I	54	SER	0	0.082	0.035	50.384	0.003	0.003	0.000	0.000	0.000	0.000
34	I	55	LEU	0	-0.034	-0.009	48.680	0.001	0.001	0.000	0.000	0.000	0.000
35	I	56	ALA	0	0.015	-0.003	51.906	0.002	0.002	0.000	0.000	0.000	0.000
36	I	57	SER	0	-0.002	0.010	55.214	0.002	0.002	0.000	0.000	0.000	0.000
37	I	58	ARG	1	0.886	0.931	51.009	0.086	0.086	0.000	0.000	0.000	0.000
38	I	59	ILE	0	0.042	0.031	56.610	0.002	0.002	0.000	0.000	0.000	0.000
39	I	60	ILE	0	-0.034	-0.017	52.559	-0.003	-0.003	0.000	0.000	0.000	0.000
40	I	61	GLU	-1	-0.908	-0.948	54.843	-0.055	-0.055	0.000	0.000	0.000	0.000
41	I	62	ARG	1	0.915	0.955	53.443	0.048	0.048	0.000	0.000	0.000	0.000
42	I	63	LEU	0	0.018	0.004	49.462	0.002	0.002	0.000	0.000	0.000	0.000
43	I	64	SER	0	0.020	0.011	53.585	0.001	0.001	0.000	0.000	0.000	0.000
44	I	65	SER	0	-0.028	-0.008	53.920	0.001	0.001	0.000	0.000	0.000	0.000
45	I	66	VAL	0	0.013	-0.001	47.508	-0.003	-0.003	0.000	0.000	0.000	0.000
46	I	67	ALA	0	0.046	0.029	48.940	0.002	0.002	0.000	0.000	0.000	0.000
47	I	68	HIS	0	0.055	0.020	48.626	-0.005	-0.005	0.000	0.000	0.000	0.000
48	I	69	SER	0	0.037	0.008	45.491	0.000	0.000	0.000	0.000	0.000	0.000
49	I	70	VAL	0	0.011	0.007	44.248	-0.005	-0.005	0.000	0.000	0.000	0.000
50	I	71	ILE	0	0.037	0.026	44.090	-0.002	-0.002	0.000	0.000	0.000	0.000
51	I	72	GLY	0	0.032	0.016	44.133	0.000	0.000	0.000	0.000	0.000	0.000
52	I	73	PHE	0	-0.044	-0.009	36.821	-0.005	-0.005	0.000	0.000	0.000	0.000
53	I	74	ILE	0	0.048	0.006	39.638	-0.003	-0.003	0.000	0.000	0.000	0.000
54	I	75	GLN	0	-0.021	-0.022	40.159	0.000	0.000	0.000	0.000	0.000	0.000
55	I	76	ARG	1	0.833	0.924	37.057	0.120	0.120	0.000	0.000	0.000	0.000
56	I	77	MET	0	-0.030	-0.013	34.495	-0.009	-0.009	0.000	0.000	0.000	0.000
57	I	78	PHE	0	-0.011	0.017	35.489	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)