FMO DATABASE

FMODB ID: X63LZ

Calculation Name: 2A28-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A28

Chain ID: A

ChEMBL ID:

UniProt ID: P38822

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	54
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-261547.499716
FMO2-HF: Nuclear repulsion	240687.9557
FMO2-HF: Total energy	-20859.544016
FMO2-MP2: Total energy	-20918.459902

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:1:GLY)

Summations of interaction energy for fragment #1(A:1:GLY)

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.
-185.524	-182.151	-0.01	-1.545	-1.819	-0.01

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.892

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	A	3	MET	0	0.003	0.023	3.734	0.761	2.542	-0.031	-0.797	-0.953	-0.006
4	A	4	GLU	-1	-0.908	-0.958	7.087	-22.742	-22.742	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.028	0.013	10.498	1.033	1.033	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.055	-0.034	13.550	0.933	0.933	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.076	-0.041	16.354	1.692	1.692	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.031	0.021	17.677	-0.812	-0.812	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.096	-0.079	18.209	0.494	0.494	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.963	-0.976	20.160	-12.573	-12.573	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.027	-0.023	20.108	0.103	0.103	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.077	-0.050	21.527	1.338	1.338	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.041	0.011	23.006	0.494	0.494	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.958	-0.979	21.906	-13.123	-13.123	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.970	-0.972	18.535	-15.967	-15.967	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.832	-0.890	17.259	-16.754	-16.754	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.057	-0.030	12.809	0.297	0.297	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.005	-0.005	17.278	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.046	-0.006	13.899	-0.909	-0.909	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.883	-0.943	16.757	-14.690	-14.690	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.069	-0.052	16.392	-1.116	-1.116	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.015	-0.005	15.180	0.821	0.821	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.838	-0.906	13.199	-21.450	-21.450	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.052	-0.032	7.886	-1.866	-1.866	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.045	0.021	8.280	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.007	-0.003	3.546	-11.641	-11.433	0.001	-0.079	-0.130	0.000
27	A	27	VAL	0	-0.053	-0.031	3.074	6.778	7.700	0.020	-0.360	-0.583	-0.002
28	A	28	ILE	0	-0.066	-0.025	3.657	-8.612	-8.150	0.000	-0.309	-0.153	-0.002
29	A	29	ARG	1	0.830	0.901	6.418	24.992	24.992	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.037	0.019	8.013	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.783	-0.865	8.429	-18.916	-18.916	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.881	-0.936	11.559	-20.700	-20.700	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.079	-0.049	14.264	1.403	1.403	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.080	-0.031	15.933	0.991	0.991	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.013	0.007	15.851	1.055	1.055	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.014	0.008	14.650	-0.615	-0.615	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.037	-0.031	8.056	-1.952	-1.952	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.005	0.008	9.917	1.480	1.480	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.010	-0.029	8.083	-5.141	-5.141	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.914	-0.943	8.131	-28.759	-28.759	0.000	0.000	0.000	0.000
41	A	41	CYS	0	0.022	0.010	9.145	-3.418	-3.418	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.890	-0.934	11.647	-20.374	-20.374	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.059	-0.039	12.388	1.862	1.862	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.042	-0.005	14.018	1.015	1.015	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.904	0.944	11.709	21.078	21.078	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.031	0.005	12.660	1.862	1.862	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.058	-0.039	12.590	-2.837	-2.837	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.060	0.037	8.906	0.638	0.638	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.038	0.015	13.921	-1.147	-1.147	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.019	-0.015	10.347	-1.059	-1.059	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.061	-0.035	12.515	-0.591	-0.591	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.050	-0.019	14.911	1.193	1.193	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.023	0.000	10.566	0.033	0.033	0.000	0.000	0.000	0.000
54	A	54	LYS	0	0.036	0.047	8.967	-9.865	-9.865	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)