FMO DATABASE

FMODB ID: XN3YQ

Calculation Name: 3FEV-A-Xray13

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3FEV

Chain ID: A

ChEMBL ID:

UniProt ID: P81030

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	61
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-359861.508934
FMO2-HF: Nuclear repulsion	331963.666279
FMO2-HF: Total energy	-27897.842655
FMO2-MP2: Total energy	-27971.789738

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:LEU)

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

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.
-62.877	-50.694	14.33	-7.031	-19.48	-0.074

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.914

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	24	CYS	0	-0.053	-0.005	2.920	-3.385	-1.314	5.188	-1.525	-5.733	-0.005
4	A	4	VAL	0	-0.030	-0.021	4.456	2.149	2.219	-0.001	-0.017	-0.052	0.000
5	A	5	THR	0	0.043	0.006	8.212	0.276	0.276	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.008	-0.001	10.507	1.902	1.902	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.847	0.897	13.451	16.609	16.609	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.013	0.005	15.474	0.910	0.910	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.045	0.020	18.959	-0.483	-0.483	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.038	0.021	20.337	0.107	0.107	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.001	0.020	17.554	-0.196	-0.196	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.065	-0.049	10.599	-0.112	-0.112	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.031	0.033	12.128	0.442	0.442	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.026	-0.029	7.766	-0.174	-0.174	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.908	-0.954	7.105	-28.873	-28.873	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.025	-0.014	3.690	-20.119	-19.979	0.002	-0.160	0.018	-0.001
17	A	42	CYS	0	-0.017	0.005	2.734	3.506	5.928	0.649	-0.878	-2.193	-0.003
18	A	18	PRO	0	0.051	0.030	4.355	-4.431	-4.286	-0.001	-0.032	-0.112	0.000
19	A	19	ASP	-1	-0.901	-0.958	5.718	-38.420	-38.420	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.023	0.015	6.906	3.128	3.128	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.081	-0.047	5.060	1.843	1.843	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.008	-0.004	2.753	-21.543	-19.788	0.788	-0.765	-1.778	-0.006
23	A	23	LEU	0	-0.010	-0.008	2.505	0.691	0.528	3.642	-0.801	-2.679	-0.018
24	A	25	PHE	0	0.016	-0.005	3.829	2.855	2.985	0.005	-0.008	-0.126	0.000
25	A	26	LYS	1	0.903	0.955	7.580	20.667	20.667	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.891	0.944	10.921	15.533	15.533	0.000	0.000	0.000	0.000
27	A	28	TRP	0	-0.024	-0.005	13.992	-0.230	-0.230	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.037	0.012	17.650	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.023	0.003	19.972	0.487	0.487	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.012	-0.001	23.206	0.059	0.059	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.002	-0.014	25.974	0.470	0.470	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.007	-0.020	28.220	-0.210	-0.210	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.928	0.967	29.805	8.426	8.426	0.000	0.000	0.000	0.000
34	A	35	MET	0	-0.056	-0.013	26.599	0.023	0.023	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.004	-0.012	21.113	0.139	0.139	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.901	-0.936	19.959	-13.575	-13.575	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.035	-0.027	13.228	-0.698	-0.698	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.030	0.023	13.639	-0.495	-0.495	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.836	0.912	9.777	20.635	20.635	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.055	0.022	8.059	0.822	0.822	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.018	0.001	4.425	4.271	4.325	-0.001	-0.006	-0.047	0.000
42	A	44	ALA	0	0.046	0.025	5.048	-3.846	-3.760	-0.001	-0.001	-0.084	0.000
43	A	45	THR	0	-0.019	-0.006	7.610	0.085	0.085	0.000	0.000	0.000	0.000
44	A	57	CYS	0	-0.020	-0.029	6.913	-1.052	-1.052	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.005	0.008	10.735	1.145	1.145	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.958	0.970	14.243	13.652	13.652	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.002	0.006	16.833	0.134	0.134	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.904	-0.944	18.076	-11.573	-11.573	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.018	-0.015	21.637	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.918	0.971	23.706	10.146	10.146	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.736	-0.839	18.505	-13.439	-13.439	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.037	-0.013	16.003	0.113	0.113	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.008	-0.003	11.729	-0.517	-0.517	0.000	0.000	0.000	0.000
54	A	56	ASN	0	-0.004	0.004	11.480	0.487	0.487	0.000	0.000	0.000	0.000
55	A	63	CYS	0	-0.083	-0.017	4.214	4.863	5.157	0.002	-0.032	-0.263	0.000
56	A	59	GLY	0	0.092	0.036	3.245	-2.885	-2.341	0.053	-0.202	-0.394	0.000
57	A	60	THR	0	0.039	0.029	2.833	-5.021	-3.476	0.707	-0.647	-1.605	-0.007
58	A	61	ASP	-1	-0.791	-0.920	2.439	-68.961	-65.204	3.266	-2.853	-4.170	-0.034
59	A	62	LYS	1	0.845	0.912	3.196	36.796	36.129	0.032	0.896	-0.262	0.000
60	A	64	ASN	0	-0.034	-0.010	6.056	1.268	1.268	0.000	0.000	0.000	0.000
61	A	65	LYS	0	0.142	0.081	8.076	2.829	2.829	0.000	0.000	0.000	0.000

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