FMO DATABASE

FMODB ID: 63J2Z

Calculation Name: 1XAK-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XAK

Chain ID: A

ChEMBL ID:

UniProt ID: P59635

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	68
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-395765.527123
FMO2-HF: Nuclear repulsion	367987.643348
FMO2-HF: Total energy	-27777.883775
FMO2-MP2: Total energy	-27855.896726

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(A:-2:ACE )

Summations of interaction energy for fragment #1(A:-2: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.
-0.449	0.868	0.001	-0.671	-0.647	-0.001

Interaction energy analysis for fragmet #1(A:-2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / 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	A	1	GLU	-1	-0.835	-0.911	3.689	-0.220	1.097	0.001	-0.671	-0.647	-0.001
4	A	2	LEU	0	-0.041	-0.013	5.202	0.689	0.689	0.000	0.000	0.000	0.000
5	A	3	TYR	0	0.026	0.007	7.319	-0.074	-0.074	0.000	0.000	0.000	0.000
6	A	4	HIS	1	0.841	0.918	10.761	0.184	0.184	0.000	0.000	0.000	0.000
7	A	5	TYR	0	0.013	0.000	13.821	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	6	GLN	0	-0.007	-0.001	17.204	0.007	0.007	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.894	-0.948	20.519	0.031	0.031	0.000	0.000	0.000	0.000
10	A	43	CYS	0	-0.077	-0.006	24.171	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.005	0.004	26.897	0.003	0.003	0.000	0.000	0.000	0.000
12	A	10	ARG	1	1.002	0.973	30.028	0.004	0.004	0.000	0.000	0.000	0.000
13	A	11	GLY	0	-0.032	-0.003	31.514	0.002	0.002	0.000	0.000	0.000	0.000
14	A	12	THR	0	-0.040	-0.020	30.761	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	13	THR	0	0.015	0.003	29.551	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	14	VAL	0	-0.009	-0.004	23.805	0.004	0.004	0.000	0.000	0.000	0.000
17	A	15	ILE	0	0.006	-0.001	25.376	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.033	-0.011	19.608	0.007	0.007	0.000	0.000	0.000	0.000
19	A	17	LYS	1	0.811	0.878	18.848	0.105	0.105	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.897	-0.964	18.141	-0.168	-0.168	0.000	0.000	0.000	0.000
21	A	19	PRO	0	-0.056	-0.027	12.570	0.013	0.013	0.000	0.000	0.000	0.000
22	A	52	CYS	0	-0.046	-0.022	10.992	0.086	0.086	0.000	0.000	0.000	0.000
23	A	21	PRO	0	-0.006	0.002	15.100	0.028	0.028	0.000	0.000	0.000	0.000
24	A	22	SER	0	0.007	-0.009	17.618	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	23	GLY	0	0.044	0.046	16.451	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	24	THR	0	-0.013	-0.013	16.718	0.031	0.031	0.000	0.000	0.000	0.000
27	A	25	TYR	0	-0.040	-0.052	17.020	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.930	-0.955	18.754	-0.164	-0.164	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.023	-0.009	19.387	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	28	ASN	0	-0.050	-0.028	21.896	0.002	0.002	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.001	0.011	24.835	0.010	0.010	0.000	0.000	0.000	0.000
32	A	30	PRO	0	-0.018	0.017	25.476	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	31	PHE	0	0.004	0.008	21.272	0.003	0.003	0.000	0.000	0.000	0.000
34	A	32	HIS	0	0.011	0.008	25.750	0.003	0.003	0.000	0.000	0.000	0.000
35	A	33	PRO	0	0.008	0.008	25.614	0.001	0.001	0.000	0.000	0.000	0.000
36	A	34	LEU	0	0.005	-0.008	26.111	0.011	0.011	0.000	0.000	0.000	0.000
37	A	35	ALA	0	0.021	0.015	26.752	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.883	-0.947	26.093	-0.065	-0.065	0.000	0.000	0.000	0.000
39	A	37	ASN	0	-0.003	0.013	20.976	0.007	0.007	0.000	0.000	0.000	0.000
40	A	38	LYS	1	0.962	0.999	21.387	0.058	0.058	0.000	0.000	0.000	0.000
41	A	39	PHE	0	0.034	0.024	19.070	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	40	ALA	0	-0.001	0.002	24.334	0.007	0.007	0.000	0.000	0.000	0.000
43	A	41	LEU	0	0.033	0.017	22.420	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	42	THR	0	0.020	0.017	26.886	0.005	0.005	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.002	-0.028	26.687	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.017	-0.022	25.166	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	THR	0	0.027	0.046	22.748	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.051	0.012	16.941	0.020	0.020	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.006	0.003	18.123	0.002	0.002	0.000	0.000	0.000	0.000
50	A	49	ALA	0	-0.032	-0.021	14.214	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.032	0.013	13.921	0.025	0.025	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.023	0.015	12.486	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.046	0.016	12.150	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.882	-0.927	8.588	-1.052	-1.052	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.002	0.007	8.728	-0.221	-0.221	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.075	-0.050	5.999	-0.557	-0.557	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.920	0.969	7.521	0.800	0.800	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.004	0.001	8.495	0.127	0.127	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.020	0.008	10.831	0.037	0.037	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.024	-0.034	13.115	0.064	0.064	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.006	0.014	15.919	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.003	0.000	18.542	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.953	0.981	21.806	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.006	-0.008	24.285	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.913	0.967	27.429	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.019	0.003	30.327	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.039	-0.004	33.494	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	NME	0	0.008	0.032	31.971	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ACE )