FMO DATABASE

FMODB ID: XNNKQ

Calculation Name: 3R0L-A-Xray21

Preferred Name:

Target Type:

Ligand Name: acetate ion

ligand 3-letter code: ACT

PDB ID: 3R0L

Chain ID: A

ChEMBL ID:

UniProt ID: P08878

Base Structure: X-ray

Registration Date: 2018-06-07

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	73
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-149930.155649
FMO2-HF: Nuclear repulsion	132598.157134
FMO2-HF: Total energy	-17331.998515
FMO2-MP2: Total energy	-17374.870697

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:24:ACE)

Summations of interaction energy for fragment #1(A:24: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.
0.946	1.775	-0.012	-0.4	-0.417	0

Interaction energy analysis for fragmet #1(A:24:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.010

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

Sort

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].
3	A	26	CYS	0	0.006	0.014	3.846	1.008	1.837	-0.012	-0.400	-0.417
4	A	27	TYR	0	0.001	0.023	7.112	0.032	0.032	0.000	0.000	0.000
5	A	44	CYS	0	0.005	0.019	10.560	0.125	0.125	0.000	0.000	0.000
6	A	29	GLY	0	0.095	0.021	11.794	-0.012	-0.012	0.000	0.000	0.000
7	A	30	ALA	0	0.041	-0.060	14.389	-0.016	-0.016	0.000	0.000	0.000
8	A	31	GLY	0	0.079	0.050	16.577	0.026	0.026	0.000	0.000	0.000
9	A	32	GLY	0	0.033	0.025	18.059	-0.017	-0.017	0.000	0.000	0.000
10	A	33	GLN	0	0.059	0.119	17.650	-0.014	-0.014	0.000	0.000	0.000
11	A	34	GLY	0	0.043	0.026	21.522	-0.007	-0.007	0.000	0.000	0.000
12	A	35	TRP	0	-0.013	0.001	20.833	0.007	0.007	0.000	0.000	0.000
13	A	36	PRO	0	-0.003	0.021	21.479	-0.007	-0.007	0.000	0.000	0.000
14	A	37	GLN	0	0.025	-0.009	15.046	-0.013	-0.013	0.000	0.000	0.000
15	A	38	ASP	-1	-0.771	-0.861	18.065	-0.032	-0.032	0.000	0.000	0.000
16	A	39	ALA	0	-0.014	-0.004	19.813	0.002	0.002	0.000	0.000	0.000
17	A	40	SER	0	0.045	-0.004	15.645	-0.011	-0.011	0.000	0.000	0.000
18	A	41	ASP	-1	-0.760	-0.872	14.824	-0.074	-0.074	0.000	0.000	0.000
19	A	42	ARG	1	0.867	0.969	15.900	0.045	0.045	0.000	0.000	0.000
20	A	43	CYS	0	-0.036	-0.020	17.919	0.008	0.008	0.000	0.000	0.000
21	A	45	PHE	0	0.046	0.026	11.765	0.002	0.002	0.000	0.000	0.000
22	A	46	GLU	-1	-0.708	-0.767	13.776	0.009	0.009	0.000	0.000	0.000
23	A	47	HIS	0	0.006	0.008	12.083	0.049	0.049	0.000	0.000	0.000
24	A	48	ASP	-1	-0.854	-0.916	9.466	-0.142	-0.142	0.000	0.000	0.000
25	A	49	CYS	0	-0.029	-0.007	11.125	0.043	0.043	0.000	0.000	0.000
26	A	50	CYS	0	-0.016	-0.014	13.769	0.009	0.009	0.000	0.000	0.000
27	A	51	TYR	0	0.019	0.006	9.840	-0.024	-0.024	0.000	0.000	0.000
28	A	52	ALA	0	-0.003	-0.003	11.240	0.009	0.009	0.000	0.000	0.000
29	A	53	LYS	1	0.837	0.924	12.085	0.008	0.008	0.000	0.000	0.000
30	A	54	LEU	0	-0.020	0.013	12.464	-0.005	-0.005	0.000	0.000	0.000
31	A	55	THR	0	0.006	0.027	15.774	0.025	0.025	0.000	0.000	0.000
32	A	56	GLY	0	-0.003	-0.010	18.155	-0.013	-0.013	0.000	0.000	0.000
33	A	57	CYS	0	-0.026	0.001	14.032	-0.023	-0.023	0.000	0.000	0.000
34	A	58	NME	0	0.019	0.015	12.268	0.027	0.027	0.000	0.000	0.000
35	A	2	HOH	0	-0.021	-0.013	25.376	0.004	0.004	0.000	0.000	0.000
36	A	5	HOH	0	-0.017	-0.035	15.697	-0.014	-0.014	0.000	0.000	0.000
37	A	8	HOH	0	-0.001	0.000	13.402	-0.003	-0.003	0.000	0.000	0.000
38	A	14	HOH	0	0.038	0.024	13.755	0.013	0.013	0.000	0.000	0.000
39	A	18	HOH	0	-0.032	-0.023	17.600	0.009	0.009	0.000	0.000	0.000
40	A	21	HOH	0	0.042	0.034	23.859	0.004	0.004	0.000	0.000	0.000
41	A	62	HOH	0	-0.084	-0.066	18.448	0.003	0.003	0.000	0.000	0.000
42	A	63	HOH	0	-0.002	0.002	18.460	0.007	0.007	0.000	0.000	0.000
43	A	66	HOH	0	-0.023	-0.019	16.651	0.005	0.005	0.000	0.000	0.000
44	A	67	HOH	0	-0.053	-0.055	18.898	-0.003	-0.003	0.000	0.000	0.000
45	A	68	HOH	0	0.029	0.018	21.821	-0.003	-0.003	0.000	0.000	0.000
46	A	69	HOH	0	0.024	0.015	21.559	0.002	0.002	0.000	0.000	0.000
47	A	70	HOH	0	-0.120	-0.080	16.207	-0.013	-0.013	0.000	0.000	0.000
48	A	71	HOH	0	-0.016	-0.021	21.162	0.000	0.000	0.000	0.000	0.000
49	A	72	HOH	0	-0.030	-0.048	9.632	-0.044	-0.044	0.000	0.000	0.000
50	A	73	HOH	0	0.023	0.013	14.202	-0.004	-0.004	0.000	0.000	0.000
51	A	74	HOH	0	-0.016	-0.019	22.910	-0.001	-0.001	0.000	0.000	0.000
52	A	75	HOH	0	-0.043	-0.035	22.374	0.002	0.002	0.000	0.000	0.000
53	A	77	HOH	0	-0.005	0.021	9.815	-0.063	-0.063	0.000	0.000	0.000
54	A	83	HOH	0	0.002	0.003	11.005	0.026	0.026	0.000	0.000	0.000
55	A	86	HOH	0	-0.035	-0.029	8.302	0.026	0.026	0.000	0.000	0.000
56	A	88	HOH	0	-0.026	-0.035	9.117	-0.013	-0.013	0.000	0.000	0.000
57	A	90	HOH	0	-0.028	-0.016	19.495	0.001	0.001	0.000	0.000	0.000
58	A	100	HOH	0	0.015	0.014	24.160	-0.002	-0.002	0.000	0.000	0.000
59	A	102	HOH	0	-0.036	-0.033	17.849	0.004	0.004	0.000	0.000	0.000
60	A	115	HOH	0	-0.046	-0.031	12.780	-0.013	-0.013	0.000	0.000	0.000
61	A	118	HOH	0	-0.006	-0.010	24.495	-0.001	-0.001	0.000	0.000	0.000
62	A	123	HOH	0	-0.025	-0.014	11.326	-0.011	-0.011	0.000	0.000	0.000
63	A	125	HOH	0	0.013	0.018	16.614	-0.005	-0.005	0.000	0.000	0.000
64	A	128	HOH	0	-0.071	-0.056	14.540	0.008	0.008	0.000	0.000	0.000
65	A	157	HOH	0	-0.033	-0.025	9.194	0.003	0.003	0.000	0.000	0.000
66	A	169	HOH	0	-0.047	-0.030	24.493	-0.001	-0.001	0.000	0.000	0.000
67	A	174	HOH	0	-0.048	-0.033	20.134	0.005	0.005	0.000	0.000	0.000
68	A	189	HOH	0	-0.040	-0.030	17.517	0.008	0.008	0.000	0.000	0.000
69	A	235	HOH	0	-0.022	-0.018	23.491	0.002	0.002	0.000	0.000	0.000
70	A	252	HOH	0	-0.008	-0.010	14.928	-0.014	-0.014	0.000	0.000	0.000
71	A	257	HOH	0	-0.107	-0.002	17.809	-0.003	-0.003	0.000	0.000	0.000
72	A	258	HOH	0	-0.049	-0.059	21.489	-0.001	-0.001	0.000	0.000	0.000
73	A	263	HOH	0	-0.056	-0.059	17.228	0.002	0.002	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:24:ACE)