FMO DATABASE

FMODB ID: JMJ59

Calculation Name: 1AL0-B-Xray307

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: 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	51
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-239173.207433
FMO2-HF: Nuclear repulsion	218137.186649
FMO2-HF: Total energy	-21036.020784
FMO2-MP2: Total energy	-21097.16686

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.
-2.87	0.599	1.917	-1.682	-3.704	-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 : -0.047 / 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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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	B	3	GLN	0	-0.066	0.006	3.687	2.032	3.674	0.007	-0.685	-0.964	0.000
4	B	4	LEU	0	0.025	0.018	6.987	-0.612	-0.612	0.000	0.000	0.000	0.000
5	B	5	THR	0	-0.008	-0.011	10.345	0.281	0.281	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.824	0.892	13.541	-0.379	-0.379	0.000	0.000	0.000	0.000
7	B	7	ASN	0	0.009	-0.010	17.119	-0.082	-0.082	0.000	0.000	0.000	0.000
8	B	8	GLN	0	0.033	0.012	19.962	0.038	0.038	0.000	0.000	0.000	0.000
9	B	9	NME	0	-0.017	0.013	23.523	-0.012	-0.012	0.000	0.000	0.000	0.000
10	B	79	ACE	0	0.010	-0.007	22.226	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	80	GLY	0	0.019	0.008	19.918	0.022	0.022	0.000	0.000	0.000	0.000
12	B	81	ALA	0	0.056	0.023	16.753	0.007	0.007	0.000	0.000	0.000	0.000
13	B	82	THR	0	-0.050	-0.045	12.717	-0.083	-0.083	0.000	0.000	0.000	0.000
14	B	83	CYS	0	0.012	0.011	14.967	0.037	0.037	0.000	0.000	0.000	0.000
15	B	84	ASP	-1	-0.789	-0.906	11.058	0.216	0.216	0.000	0.000	0.000	0.000
16	B	85	ASP	-1	-0.923	-0.965	11.498	0.729	0.729	0.000	0.000	0.000	0.000
17	B	86	LYS	1	0.937	0.973	7.115	-0.596	-0.596	0.000	0.000	0.000	0.000
18	B	87	SER	0	0.063	-0.029	7.773	0.488	0.488	0.000	0.000	0.000	0.000
19	B	88	ALA	0	0.024	0.005	8.802	0.231	0.231	0.000	0.000	0.000	0.000
20	B	89	GLN	0	-0.002	-0.013	10.074	0.230	0.230	0.000	0.000	0.000	0.000
21	B	90	ILE	0	-0.044	-0.026	5.052	-0.046	-0.046	0.000	0.000	0.000	0.000
22	B	91	TYR	0	-0.067	0.023	8.857	0.026	0.026	0.000	0.000	0.000	0.000
23	B	92	ALA	0	-0.027	-0.007	11.386	-0.232	-0.232	0.000	0.000	0.000	0.000
24	B	93	ARG	1	0.870	0.942	8.052	-3.019	-3.019	0.000	0.000	0.000	0.000
25	B	94	PHE	0	0.019	-0.010	10.156	-0.116	-0.116	0.000	0.000	0.000	0.000
26	B	95	ASP	-1	-0.807	-0.905	13.895	0.625	0.625	0.000	0.000	0.000	0.000
27	B	96	LYS	1	0.834	0.903	16.311	-0.358	-0.358	0.000	0.000	0.000	0.000
28	B	97	ASN	0	-0.035	-0.027	17.781	-0.019	-0.019	0.000	0.000	0.000	0.000
29	B	98	ASP	-1	-0.885	-0.920	13.822	0.775	0.775	0.000	0.000	0.000	0.000
30	B	99	TRP	0	-0.014	-0.021	14.810	0.025	0.025	0.000	0.000	0.000	0.000
31	B	100	ARG	1	0.867	0.951	12.863	-0.467	-0.467	0.000	0.000	0.000	0.000
32	B	101	ILE	0	0.045	0.026	6.908	0.022	0.022	0.000	0.000	0.000	0.000
33	B	102	GLN	0	0.032	0.043	8.468	0.614	0.614	0.000	0.000	0.000	0.000
34	B	103	PRO	0	-0.041	-0.034	4.496	-0.353	-0.126	0.003	-0.050	-0.180	0.000
35	B	104	ALA	0	-0.011	0.005	4.969	-0.423	-0.358	0.000	-0.007	-0.058	0.000
36	B	105	GLU	-1	-0.911	-0.949	6.666	-0.023	-0.023	0.000	0.000	0.000	0.000
37	B	106	PHE	0	-0.017	-0.026	2.734	-3.197	-1.662	1.907	-0.940	-2.502	-0.015
38	B	107	TYR	0	-0.036	-0.018	5.468	0.005	0.005	0.000	0.000	0.000	0.000
39	B	108	ARG	1	0.999	0.994	7.970	0.952	0.952	0.000	0.000	0.000	0.000
40	B	109	PHE	0	-0.074	-0.028	10.832	0.168	0.168	0.000	0.000	0.000	0.000
41	B	110	HIS	0	-0.044	-0.017	13.061	-0.166	-0.166	0.000	0.000	0.000	0.000
42	B	111	ASP	-1	-0.802	-0.860	17.476	0.015	0.015	0.000	0.000	0.000	0.000
43	B	112	ALA	0	-0.010	-0.038	21.003	-0.026	-0.026	0.000	0.000	0.000	0.000
44	B	113	GLU	-1	-0.923	-0.928	22.789	-0.071	-0.071	0.000	0.000	0.000	0.000
45	B	114	VAL	0	0.034	0.012	20.827	-0.015	-0.015	0.000	0.000	0.000	0.000
46	B	115	ASN	0	-0.050	-0.026	17.960	0.011	0.011	0.000	0.000	0.000	0.000
47	B	116	THR	0	-0.077	-0.046	21.782	-0.006	-0.006	0.000	0.000	0.000	0.000
48	B	117	PHE	0	-0.023	-0.033	25.067	0.024	0.024	0.000	0.000	0.000	0.000
49	B	118	GLY	0	-0.062	-0.008	26.176	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	119	TYR	0	-0.056	-0.021	25.758	-0.019	-0.019	0.000	0.000	0.000	0.000
51	B	120	PHE	-1	-0.880	-0.939	21.396	-0.094	-0.094	0.000	0.000	0.000	0.000

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