FMO DATABASE

FMODB ID: PGQ31

Calculation Name: 3HFO-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HFO

Chain ID: A

ChEMBL ID:

UniProt ID: P74112

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	67
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-359138.917734
FMO2-HF: Nuclear repulsion	334435.923755
FMO2-HF: Total energy	-24702.993979
FMO2-MP2: Total energy	-24777.094491

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:4:ACE)

Summations of interaction energy for fragment #1(A:4: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.
2.287	2.901	-0.009	-0.267	-0.338	0

Interaction energy analysis for fragmet #1(A:4:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.031

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].
3	A	6	SER	0	-0.082	-0.036	3.866	1.659	2.273	-0.009	-0.267	-0.338
4	A	7	GLY	0	0.061	0.025	6.688	-0.028	-0.028	0.000	0.000	0.000
5	A	8	LEU	0	-0.009	-0.007	9.784	0.099	0.099	0.000	0.000	0.000
6	A	9	PRO	0	0.048	0.024	11.124	0.054	0.054	0.000	0.000	0.000
7	A	10	SER	0	0.036	0.006	12.004	0.035	0.035	0.000	0.000	0.000
8	A	11	VAL	0	0.061	0.043	13.661	0.023	0.023	0.000	0.000	0.000
9	A	12	ARG	1	0.931	0.966	7.509	0.533	0.533	0.000	0.000	0.000
10	A	13	GLN	0	0.005	-0.013	11.915	-0.047	-0.047	0.000	0.000	0.000
11	A	14	VAL	0	0.066	0.035	14.062	0.032	0.032	0.000	0.000	0.000
12	A	15	GLN	0	0.021	0.006	13.428	0.015	0.015	0.000	0.000	0.000
13	A	16	LEU	0	-0.077	-0.040	10.936	0.029	0.029	0.000	0.000	0.000
14	A	17	LEU	0	0.028	0.024	14.675	0.019	0.019	0.000	0.000	0.000
15	A	18	ILE	0	-0.023	0.001	18.047	0.015	0.015	0.000	0.000	0.000
16	A	19	LYS	1	0.810	0.900	12.928	-0.025	-0.025	0.000	0.000	0.000
17	A	20	ASP	-1	-0.899	-0.946	16.579	-0.010	-0.010	0.000	0.000	0.000
18	A	21	GLN	0	-0.060	-0.023	19.082	-0.001	-0.001	0.000	0.000	0.000
19	A	22	THR	0	-0.017	-0.005	20.062	-0.006	-0.006	0.000	0.000	0.000
20	A	23	PRO	0	-0.015	-0.004	22.305	-0.004	-0.004	0.000	0.000	0.000
21	A	24	VAL	0	0.020	-0.007	22.466	-0.010	-0.010	0.000	0.000	0.000
22	A	25	GLU	-1	-0.862	-0.909	25.480	-0.065	-0.065	0.000	0.000	0.000
23	A	26	ILE	0	-0.015	-0.014	25.671	-0.011	-0.011	0.000	0.000	0.000
24	A	27	LYS	1	0.868	0.952	27.835	0.075	0.075	0.000	0.000	0.000
25	A	28	LEU	0	0.027	0.005	29.211	-0.006	-0.006	0.000	0.000	0.000
26	A	29	LEU	0	-0.008	-0.019	30.413	0.000	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.021	-0.008	33.235	0.000	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.014	0.016	34.814	0.002	0.002	0.000	0.000	0.000
29	A	32	ASP	-1	-0.904	-0.935	35.874	-0.046	-0.046	0.000	0.000	0.000
30	A	33	SER	0	-0.073	-0.088	31.786	-0.004	-0.004	0.000	0.000	0.000
31	A	34	LEU	0	-0.042	0.001	30.738	0.005	0.005	0.000	0.000	0.000
32	A	35	PHE	0	0.029	-0.005	29.950	-0.006	-0.006	0.000	0.000	0.000
33	A	36	GLY	0	0.015	0.008	28.637	0.006	0.006	0.000	0.000	0.000
34	A	37	THR	0	-0.001	0.016	24.198	-0.008	-0.008	0.000	0.000	0.000
35	A	38	ILE	0	-0.008	0.001	21.497	0.004	0.004	0.000	0.000	0.000
36	A	39	ARG	1	0.924	0.962	22.881	0.007	0.007	0.000	0.000	0.000
37	A	40	TRP	0	0.012	0.013	21.803	0.009	0.009	0.000	0.000	0.000
38	A	41	GLN	0	0.001	-0.022	16.367	-0.021	-0.021	0.000	0.000	0.000
39	A	42	ASP	-1	-0.853	-0.928	21.457	-0.019	-0.019	0.000	0.000	0.000
40	A	43	THR	0	-0.012	-0.020	21.196	-0.009	-0.009	0.000	0.000	0.000
41	A	44	ASP	-1	-0.931	-0.952	23.170	-0.050	-0.050	0.000	0.000	0.000
42	A	45	GLY	0	-0.043	-0.029	25.559	-0.002	-0.002	0.000	0.000	0.000
43	A	46	LEU	0	-0.033	-0.005	23.240	-0.002	-0.002	0.000	0.000	0.000
44	A	47	GLY	0	0.013	0.016	25.258	0.002	0.002	0.000	0.000	0.000
45	A	48	LEU	0	-0.048	-0.022	26.078	-0.002	-0.002	0.000	0.000	0.000
46	A	49	VAL	0	0.007	-0.004	28.190	0.004	0.004	0.000	0.000	0.000
47	A	50	ASP	-1	-0.772	-0.871	29.845	-0.025	-0.025	0.000	0.000	0.000
48	A	51	ASP	-1	-0.879	-0.955	32.330	-0.021	-0.021	0.000	0.000	0.000
49	A	52	SER	0	-0.128	-0.051	34.153	0.003	0.003	0.000	0.000	0.000
50	A	53	GLU	-1	-0.918	-0.981	32.785	-0.002	-0.002	0.000	0.000	0.000
51	A	54	ARG	1	0.869	0.945	34.767	0.023	0.023	0.000	0.000	0.000
52	A	55	SER	0	-0.029	-0.025	31.703	-0.003	-0.003	0.000	0.000	0.000
53	A	56	THR	0	-0.006	-0.005	31.540	0.001	0.001	0.000	0.000	0.000
54	A	57	ILE	0	-0.006	0.004	29.971	-0.001	-0.001	0.000	0.000	0.000
55	A	58	VAL	0	-0.008	-0.001	28.084	0.000	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.972	0.975	28.204	0.038	0.038	0.000	0.000	0.000
57	A	60	LEU	0	0.044	0.016	22.470	-0.004	-0.004	0.000	0.000	0.000
58	A	61	ALA	0	-0.019	-0.008	26.470	-0.006	-0.006	0.000	0.000	0.000
59	A	62	ALA	0	-0.021	-0.008	28.700	-0.001	-0.001	0.000	0.000	0.000
60	A	63	ILE	0	-0.027	-0.003	25.111	0.002	0.002	0.000	0.000	0.000
61	A	64	ALA	0	-0.036	-0.007	27.464	-0.005	-0.005	0.000	0.000	0.000
62	A	65	TYR	0	-0.009	-0.022	24.515	-0.012	-0.012	0.000	0.000	0.000
63	A	66	ILE	0	0.017	0.008	21.524	0.013	0.013	0.000	0.000	0.000
64	A	67	THR	0	-0.003	-0.005	22.318	-0.023	-0.023	0.000	0.000	0.000
65	A	68	PRO	0	0.015	0.011	20.130	0.015	0.015	0.000	0.000	0.000
66	A	69	ARG	1	0.872	0.941	23.074	0.049	0.049	0.000	0.000	0.000
67	A	70	NME	0	0.007	0.019	25.569	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE)