FMO DATABASE

FMODB ID: P4N8N

Calculation Name: 2G2S-A-Xray13

Preferred Name:

Target Type:

Ligand Name: 2-amino-acrylic acid

ligand 3-letter code: DHA

PDB ID: 2G2S

Chain ID: A

ChEMBL ID:

UniProt ID: P42212

Base Structure: X-ray

Registration Date: 2018-03-01

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	65
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-291764.724669
FMO2-HF: Nuclear repulsion	268336.6283
FMO2-HF: Total energy	-23428.096369
FMO2-MP2: Total energy	-23497.20998

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:ACE)

Summations of interaction energy for fragment #1(A:1: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.
0.446	2.927	0.093	-1.33	-1.245	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.025

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	3	LYS	1	1.032	0.999	3.835	1.378	1.993	-0.010	-0.303	-0.302	0.001
4	A	4	GLY	0	-0.026	-0.011	6.956	0.307	0.307	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.879	-0.936	3.071	-1.700	0.166	0.103	-1.027	-0.943	-0.009
6	A	6	GLU	-1	-0.937	-0.977	5.983	0.348	0.348	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.135	-0.068	8.278	0.095	0.095	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.030	-0.019	8.675	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.001	0.015	8.968	0.050	0.050	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.022	-0.008	11.076	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.004	0.008	14.558	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.026	-0.006	14.026	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.009	-0.010	17.332	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.020	-0.017	17.996	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.006	-0.001	21.031	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.032	-0.012	22.716	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.842	-0.901	24.986	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.053	-0.016	27.407	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.814	-0.886	29.569	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.022	-0.022	32.130	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.912	-0.972	34.257	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.008	0.010	35.728	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.038	-0.026	38.243	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.026	0.016	40.939	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.061	-0.024	40.684	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.922	0.958	38.842	0.035	0.035	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.047	-0.026	33.373	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.026	-0.007	33.977	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.090	-0.051	29.993	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.027	0.010	29.781	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.043	-0.041	27.165	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.946	-0.963	25.603	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.007	-0.029	24.004	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.960	-0.969	20.319	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.010	-0.001	16.880	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.873	-0.946	15.095	0.063	0.063	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.028	0.004	10.408	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.002	0.018	11.184	0.061	0.061	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.072	-0.037	12.169	0.047	0.047	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.057	-0.022	13.559	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.929	0.978	14.714	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.057	0.029	17.187	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.081	-0.035	19.629	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.031	0.023	21.457	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.928	0.970	25.139	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.038	0.018	24.670	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.052	-0.030	30.275	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.060	-0.019	33.514	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.016	0.008	34.505	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.065	0.021	37.181	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.005	-0.004	39.735	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.912	0.969	40.011	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.036	0.020	34.327	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.028	-0.008	37.520	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.031	0.018	34.631	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.022	-0.019	35.721	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	TRP	0	0.121	0.059	31.180	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.005	-0.016	30.852	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.084	-0.050	30.030	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.041	0.025	29.208	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.010	0.017	24.924	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.023	-0.026	23.394	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.067	-0.025	22.822	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.060	-0.036	23.707	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	GLY	-1	-0.869	-0.920	20.479	-0.057	-0.057	0.000	0.000	0.000	0.000

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