FMO DATABASE

FMODB ID: LJQR9

Calculation Name: 1AL0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AL0

Chain ID: B

ChEMBL ID:

UniProt ID: P03641

Base Structure: X-ray

Registration Date: 2023-03-13

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	49
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-235916.691198
FMO2-HF: Nuclear repulsion	215050.947857
FMO2-HF: Total energy	-20865.743341
FMO2-MP2: Total energy	-20926.334514

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-2.849	0.65	1.919	-1.687	-3.73	-0.015

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.038

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	B	3	GLN	0	-0.064	0.007	3.685	1.888	3.578	0.002	-0.705	-0.986	0.000
4	B	4	LEU	0	0.022	0.016	6.987	-0.592	-0.592	0.000	0.000	0.000	0.000
5	B	5	THR	0	-0.002	-0.008	10.347	0.270	0.270	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.824	0.892	13.543	-0.377	-0.377	0.000	0.000	0.000	0.000
7	B	7	ASN	0	0.020	0.001	17.121	-0.082	-0.082	0.000	0.000	0.000	0.000
8	B	8	GLN	0	0.009	0.014	19.964	0.031	0.031	0.000	0.000	0.000	0.000
9	B	80	GLY	0	0.024	0.004	19.904	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	81	ALA	0	0.060	0.021	16.754	0.011	0.011	0.000	0.000	0.000	0.000
11	B	82	THR	0	-0.046	-0.045	12.723	-0.082	-0.082	0.000	0.000	0.000	0.000
12	B	83	CYS	0	0.013	0.012	14.974	0.035	0.035	0.000	0.000	0.000	0.000
13	B	84	ASP	-1	-0.794	-0.908	11.051	0.202	0.202	0.000	0.000	0.000	0.000
14	B	85	ASP	-1	-0.922	-0.965	11.492	0.713	0.713	0.000	0.000	0.000	0.000
15	B	86	LYS	1	0.940	0.975	7.111	-0.589	-0.589	0.000	0.000	0.000	0.000
16	B	87	SER	0	0.060	-0.028	7.774	0.477	0.477	0.000	0.000	0.000	0.000
17	B	88	ALA	0	0.022	0.002	8.802	0.239	0.239	0.000	0.000	0.000	0.000
18	B	89	GLN	0	0.001	-0.013	10.074	0.222	0.222	0.000	0.000	0.000	0.000
19	B	90	ILE	0	-0.043	-0.025	5.053	-0.064	-0.064	0.000	0.000	0.000	0.000
20	B	91	TYR	0	-0.064	0.023	8.857	0.042	0.042	0.000	0.000	0.000	0.000
21	B	92	ALA	0	-0.031	-0.010	11.386	-0.226	-0.226	0.000	0.000	0.000	0.000
22	B	93	ARG	1	0.873	0.943	8.057	-3.011	-3.011	0.000	0.000	0.000	0.000
23	B	94	PHE	0	0.018	-0.009	10.155	-0.111	-0.111	0.000	0.000	0.000	0.000
24	B	95	ASP	-1	-0.806	-0.904	13.894	0.630	0.630	0.000	0.000	0.000	0.000
25	B	96	LYS	1	0.834	0.902	16.309	-0.357	-0.357	0.000	0.000	0.000	0.000
26	B	97	ASN	0	-0.034	-0.027	17.779	-0.017	-0.017	0.000	0.000	0.000	0.000
27	B	98	ASP	-1	-0.887	-0.920	13.822	0.779	0.779	0.000	0.000	0.000	0.000
28	B	99	TRP	0	-0.013	-0.020	14.808	0.027	0.027	0.000	0.000	0.000	0.000
29	B	100	ARG	1	0.868	0.952	12.865	-0.472	-0.472	0.000	0.000	0.000	0.000
30	B	101	ILE	0	0.045	0.026	6.905	0.019	0.019	0.000	0.000	0.000	0.000
31	B	102	GLN	0	0.031	0.043	8.465	0.595	0.595	0.000	0.000	0.000	0.000
32	B	103	PRO	0	-0.038	-0.032	4.495	-0.378	-0.147	0.002	-0.050	-0.182	0.000
33	B	104	ALA	0	-0.016	0.003	4.968	-0.388	-0.324	-0.001	-0.007	-0.056	0.000
34	B	105	GLU	-1	-0.906	-0.948	6.665	0.012	0.012	0.000	0.000	0.000	0.000
35	B	106	PHE	0	-0.019	-0.026	2.732	-3.146	-1.632	1.916	-0.925	-2.506	-0.015
36	B	107	TYR	0	-0.029	-0.016	5.468	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	108	ARG	1	0.996	0.994	7.972	0.968	0.968	0.000	0.000	0.000	0.000
38	B	109	PHE	0	-0.076	-0.029	10.834	0.160	0.160	0.000	0.000	0.000	0.000
39	B	110	HIS	0	-0.039	-0.013	13.063	-0.167	-0.167	0.000	0.000	0.000	0.000
40	B	111	ASP	-1	-0.815	-0.865	17.478	0.013	0.013	0.000	0.000	0.000	0.000
41	B	112	ALA	0	-0.002	-0.033	21.005	-0.026	-0.026	0.000	0.000	0.000	0.000
42	B	113	GLU	-1	-0.943	-0.941	22.787	-0.071	-0.071	0.000	0.000	0.000	0.000
43	B	114	VAL	0	0.022	0.004	20.827	-0.012	-0.012	0.000	0.000	0.000	0.000
44	B	115	ASN	0	-0.037	-0.018	17.959	0.013	0.013	0.000	0.000	0.000	0.000
45	B	116	THR	0	-0.061	-0.037	21.781	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	117	PHE	0	-0.024	-0.034	25.066	0.024	0.024	0.000	0.000	0.000	0.000
47	B	118	GLY	0	-0.044	0.003	26.175	-0.017	-0.017	0.000	0.000	0.000	0.000
48	B	119	TYR	0	-0.024	-0.002	25.757	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	120	PHE	0	0.056	0.026	21.397	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)