FMO DATABASE

FMODB ID: X6GVZ

Calculation Name: 4FO2-F-Xray34

Preferred Name:

Target Type:

Ligand Name: acetate ion

ligand 3-letter code: ACT

PDB ID: 4FO2

Chain ID: F

ChEMBL ID:

UniProt ID: P43529

Base Structure: X-ray

Registration Date: 2018-09-07

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-670913.838431
FMO2-HF: Nuclear repulsion	631521.360393
FMO2-HF: Total energy	-39392.478037
FMO2-MP2: Total energy	-39501.386699

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(F:1:GLY)

Summations of interaction energy for fragment #1(F: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.
-166.939	-155.982	1.732	-7.179	-5.506	-0.086

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.779 / q_NPA : 0.880

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	F	3	SER	0	-0.052	-0.053	3.785	3.407	3.930	-0.001	-0.162	-0.359	0.000
4	F	4	GLN	0	-0.027	-0.025	6.508	-0.300	-0.300	0.000	0.000	0.000	0.000
5	F	5	PHE	0	0.001	0.003	8.838	2.391	2.391	0.000	0.000	0.000	0.000
6	F	6	PHE	0	-0.001	0.005	7.919	2.345	2.345	0.000	0.000	0.000	0.000
7	F	7	LYS	1	0.929	0.963	4.962	46.615	46.615	0.000	0.000	0.000	0.000
8	F	8	ASP	-1	-0.869	-0.936	9.668	-21.378	-21.378	0.000	0.000	0.000	0.000
9	F	9	ASN	0	-0.066	-0.016	12.892	2.866	2.866	0.000	0.000	0.000	0.000
10	F	81	CYS	0	-0.144	-0.048	9.936	1.393	1.393	0.000	0.000	0.000	0.000
11	F	11	ASN	0	0.042	0.030	12.766	-1.005	-1.005	0.000	0.000	0.000	0.000
12	F	12	ARG	1	0.943	0.960	15.074	18.641	18.641	0.000	0.000	0.000	0.000
13	F	13	ILE	0	0.042	0.026	17.209	-0.510	-0.510	0.000	0.000	0.000	0.000
14	F	14	THR	0	-0.022	-0.020	19.262	-0.296	-0.296	0.000	0.000	0.000	0.000
15	F	15	ALA	0	-0.024	-0.010	16.115	0.354	0.354	0.000	0.000	0.000	0.000
16	F	16	SER	0	-0.019	-0.016	13.283	0.086	0.086	0.000	0.000	0.000	0.000
17	F	17	LEU	0	0.054	0.040	7.022	-0.058	-0.058	0.000	0.000	0.000	0.000
18	F	18	VAL	0	-0.053	-0.027	8.875	0.560	0.560	0.000	0.000	0.000	0.000
19	F	19	GLU	-1	-0.842	-0.932	3.298	-63.649	-61.791	0.149	-1.137	-0.870	-0.008
20	F	20	GLY	0	0.004	0.006	4.361	3.388	3.434	-0.001	-0.008	-0.036	0.000
21	F	21	VAL	0	-0.015	-0.006	5.346	5.409	5.415	-0.001	0.000	-0.004	0.000
22	F	22	GLU	-1	-0.920	-0.972	8.872	-23.786	-23.786	0.000	0.000	0.000	0.000
23	F	23	LEU	0	0.002	0.000	11.452	2.013	2.013	0.000	0.000	0.000	0.000
24	F	24	THR	0	0.030	0.007	14.267	0.628	0.628	0.000	0.000	0.000	0.000
25	F	25	LYS	1	0.920	0.963	17.514	15.242	15.242	0.000	0.000	0.000	0.000
26	F	26	TYR	0	0.050	0.009	19.176	-0.688	-0.688	0.000	0.000	0.000	0.000
27	F	27	ILE	0	-0.008	0.001	21.134	0.611	0.611	0.000	0.000	0.000	0.000
28	F	28	SER	0	-0.027	-0.027	24.271	-0.145	-0.145	0.000	0.000	0.000	0.000
29	F	29	ASP	-1	-0.800	-0.889	27.010	-10.108	-10.108	0.000	0.000	0.000	0.000
30	F	30	ILE	0	0.017	-0.006	29.722	-0.092	-0.092	0.000	0.000	0.000	0.000
31	F	31	ASN	0	-0.031	-0.018	32.728	0.606	0.606	0.000	0.000	0.000	0.000
32	F	32	ASN	0	0.026	-0.002	34.077	-0.177	-0.177	0.000	0.000	0.000	0.000
33	F	33	ASN	0	-0.063	-0.036	34.146	-0.146	-0.146	0.000	0.000	0.000	0.000
34	F	34	THR	0	0.024	0.019	29.885	-0.049	-0.049	0.000	0.000	0.000	0.000
35	F	35	ASP	-1	-0.886	-0.911	29.260	-10.399	-10.399	0.000	0.000	0.000	0.000
36	F	36	GLY	0	-0.073	-0.056	26.861	-0.165	-0.165	0.000	0.000	0.000	0.000
37	F	37	MET	0	-0.066	-0.008	22.770	0.308	0.308	0.000	0.000	0.000	0.000
38	F	38	TYR	0	-0.032	-0.025	21.133	-0.391	-0.391	0.000	0.000	0.000	0.000
39	F	39	VAL	0	0.011	0.011	15.667	0.074	0.074	0.000	0.000	0.000	0.000
40	F	40	VAL	0	-0.004	-0.005	18.381	0.211	0.211	0.000	0.000	0.000	0.000
41	F	41	SER	0	0.022	-0.004	13.575	-0.030	-0.030	0.000	0.000	0.000	0.000
42	F	42	SER	0	0.011	0.013	13.681	1.321	1.321	0.000	0.000	0.000	0.000
43	F	43	THR	0	-0.014	-0.009	14.585	0.806	0.806	0.000	0.000	0.000	0.000
44	F	44	GLY	0	0.004	0.010	16.854	0.716	0.716	0.000	0.000	0.000	0.000
45	F	45	GLY	0	-0.030	-0.001	16.335	0.718	0.718	0.000	0.000	0.000	0.000
46	F	46	VAL	0	0.016	0.012	17.389	-0.153	-0.153	0.000	0.000	0.000	0.000
47	F	47	TRP	0	0.008	-0.007	13.614	-0.370	-0.370	0.000	0.000	0.000	0.000
48	F	48	ARG	1	0.941	0.970	18.557	12.779	12.779	0.000	0.000	0.000	0.000
49	F	49	ILE	0	-0.010	-0.006	18.377	-0.561	-0.561	0.000	0.000	0.000	0.000
50	F	50	SER	0	-0.005	0.003	20.330	0.922	0.922	0.000	0.000	0.000	0.000
51	F	51	ARG	1	0.907	0.952	22.460	10.588	10.588	0.000	0.000	0.000	0.000
52	F	52	ALA	0	0.049	0.003	25.632	0.128	0.128	0.000	0.000	0.000	0.000
53	F	53	LYS	1	0.913	0.973	27.665	9.103	9.103	0.000	0.000	0.000	0.000
54	F	54	ASP	-1	-0.860	-0.943	30.637	-9.521	-9.521	0.000	0.000	0.000	0.000
55	F	55	TYR	0	0.020	0.042	27.851	-0.421	-0.421	0.000	0.000	0.000	0.000
56	F	56	PRO	0	0.004	-0.018	25.638	0.345	0.345	0.000	0.000	0.000	0.000
57	F	57	ASP	-1	-0.826	-0.926	24.206	-13.569	-13.569	0.000	0.000	0.000	0.000
58	F	58	ASN	0	-0.075	-0.039	24.226	-0.737	-0.737	0.000	0.000	0.000	0.000
59	F	59	VAL	0	0.024	0.024	22.221	-0.114	-0.114	0.000	0.000	0.000	0.000
60	F	60	MET	0	0.043	0.005	19.558	-0.459	-0.459	0.000	0.000	0.000	0.000
61	F	61	THR	0	-0.040	-0.025	19.759	-0.538	-0.538	0.000	0.000	0.000	0.000
62	F	62	ALA	0	-0.053	-0.031	21.219	-0.233	-0.233	0.000	0.000	0.000	0.000
63	F	63	GLU	-1	-0.827	-0.914	17.810	-15.893	-15.893	0.000	0.000	0.000	0.000
64	F	64	MET	0	-0.021	0.004	16.210	-0.610	-0.610	0.000	0.000	0.000	0.000
65	F	65	ARG	1	0.939	0.981	17.131	12.853	12.853	0.000	0.000	0.000	0.000
66	F	66	LYS	1	0.842	0.921	18.584	14.275	14.275	0.000	0.000	0.000	0.000
67	F	67	ILE	0	0.030	0.015	12.220	-0.150	-0.150	0.000	0.000	0.000	0.000
68	F	68	ALA	0	0.027	0.014	14.276	-0.842	-0.842	0.000	0.000	0.000	0.000
69	F	69	MET	0	-0.046	-0.017	15.905	0.118	0.118	0.000	0.000	0.000	0.000
70	F	70	ALA	0	0.030	0.014	14.723	0.206	0.206	0.000	0.000	0.000	0.000
71	F	71	ALA	0	0.016	0.013	12.135	-0.218	-0.218	0.000	0.000	0.000	0.000
72	F	72	VAL	0	-0.064	-0.025	13.417	0.082	0.082	0.000	0.000	0.000	0.000
73	F	73	LEU	0	-0.083	-0.043	16.503	0.539	0.539	0.000	0.000	0.000	0.000
74	F	74	SER	0	-0.035	-0.026	13.358	-0.168	-0.168	0.000	0.000	0.000	0.000
75	F	75	GLY	0	0.033	0.027	13.270	-0.117	-0.117	0.000	0.000	0.000	0.000
76	F	76	MET	0	-0.086	-0.023	9.291	-0.789	-0.789	0.000	0.000	0.000	0.000
77	F	77	ARG	1	0.909	0.958	5.644	34.636	34.636	0.000	0.000	0.000	0.000
78	F	78	VAL	0	0.013	0.008	7.407	-0.073	-0.073	0.000	0.000	0.000	0.000
79	F	79	ASN	0	-0.068	-0.040	3.760	-2.200	-1.825	0.005	-0.136	-0.244	-0.001
80	F	80	MET	0	-0.010	-0.012	6.712	4.275	4.275	0.000	0.000	0.000	0.000
81	F	82	ALA	0	0.025	-0.010	12.450	1.281	1.281	0.000	0.000	0.000	0.000
82	F	83	SER	0	-0.068	-0.040	15.100	0.122	0.122	0.000	0.000	0.000	0.000
83	F	84	PRO	0	0.006	0.004	17.226	-0.500	-0.500	0.000	0.000	0.000	0.000
84	F	85	ALA	0	-0.011	0.012	18.313	0.531	0.531	0.000	0.000	0.000	0.000
85	F	86	SER	0	0.022	0.007	20.198	-0.441	-0.441	0.000	0.000	0.000	0.000
86	F	87	SER	0	-0.025	0.011	20.009	-0.236	-0.236	0.000	0.000	0.000	0.000
87	F	88	PRO	0	-0.003	-0.003	21.049	0.523	0.523	0.000	0.000	0.000	0.000
88	F	89	ASN	0	0.063	0.039	17.856	0.870	0.870	0.000	0.000	0.000	0.000
89	F	90	VAL	0	-0.009	-0.013	19.648	0.100	0.100	0.000	0.000	0.000	0.000
90	F	91	ILE	0	0.051	0.009	14.437	-0.649	-0.649	0.000	0.000	0.000	0.000
91	F	92	TRP	0	-0.080	-0.048	15.951	1.109	1.109	0.000	0.000	0.000	0.000
92	F	93	ALA	0	0.030	0.013	13.167	0.459	0.459	0.000	0.000	0.000	0.000
93	F	94	ILE	0	-0.012	-0.020	11.087	-0.444	-0.444	0.000	0.000	0.000	0.000
94	F	95	GLU	-1	-0.751	-0.827	6.135	-47.113	-47.113	0.000	0.000	0.000	0.000
95	F	96	LEU	0	-0.003	-0.014	7.953	-2.394	-2.394	0.000	0.000	0.000	0.000
96	F	97	GLU	-1	-0.867	-0.932	2.291	-117.133	-108.984	1.581	-5.736	-3.993	-0.077
97	F	98	ALA	-1	-0.911	-0.955	6.378	-39.728	-39.728	0.000	0.000	0.000	0.000
98	F	101	NA+	1	0.770	0.977	52.405	6.258	6.258	0.000	0.000	0.000	0.000
99	F	214	HOH	0	0.058	0.006	52.153	-0.010	-0.010	0.000	0.000	0.000	0.000
100	F	232	HOH	0	0.055	0.004	50.966	0.024	0.024	0.000	0.000	0.000	0.000
101	F	233	HOH	0	0.061	0.007	50.506	0.031	0.031	0.000	0.000	0.000	0.000
102	F	234	HOH	0	0.057	0.006	54.523	-0.049	-0.049	0.000	0.000	0.000	0.000

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