FMO DATABASE

FMODB ID: XR118

Calculation Name: 3E8Y-X-Xray13

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3E8Y

Chain ID: X

ChEMBL ID:

UniProt ID: P83407

Base Structure: X-ray

Registration Date: 2017-12-04

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. 1.20181213

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	30
LigandCharge	CL-=-1,SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-113753.020033
FMO2-HF: Nuclear repulsion	99230.051881
FMO2-HF: Total energy	-14522.968152
FMO2-MP2: Total energy	-14556.545321

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(X:1:ACE)

Summations of interaction energy for fragment #1(X: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.
1.729	2.324	-0.01	-0.282	-0.303	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.004

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	X	22	CYS	0	-0.087	-0.014	3.848	1.540	2.120	-0.009	-0.274	-0.297	0.001
4	X	4	TYR	0	0.119	0.057	4.504	-0.135	-0.120	-0.001	-0.008	-0.006	0.000
5	X	5	SER	0	0.034	-0.008	9.264	0.141	0.141	0.000	0.000	0.000	0.000
6	X	6	SER	0	0.020	0.007	12.946	0.018	0.018	0.000	0.000	0.000	0.000
7	X	7	ASP	-1	-0.817	-0.906	9.713	-0.008	-0.008	0.000	0.000	0.000	0.000
8	X	27	CYS	0	-0.136	-0.072	9.750	0.067	0.067	0.000	0.000	0.000	0.000
9	X	9	ARG	1	0.906	0.951	12.367	0.199	0.199	0.000	0.000	0.000	0.000
10	X	10	VAL	0	0.054	0.030	15.232	0.017	0.017	0.000	0.000	0.000	0.000
11	X	11	LYS	1	0.961	0.979	8.514	0.024	0.024	0.000	0.000	0.000	0.000
12	X	29	CYS	0	0.000	-0.003	14.810	-0.005	-0.005	0.000	0.000	0.000	0.000
13	X	13	VAL	0	0.036	0.024	16.958	0.008	0.008	0.000	0.000	0.000	0.000
14	X	14	ALA	0	-0.046	-0.016	17.692	0.008	0.008	0.000	0.000	0.000	0.000
15	X	15	MET	0	-0.093	-0.049	15.531	0.016	0.016	0.000	0.000	0.000	0.000
16	X	16	GLY	0	0.046	0.039	19.938	0.001	0.001	0.000	0.000	0.000	0.000
17	X	17	PHE	0	-0.078	-0.030	18.396	-0.006	-0.006	0.000	0.000	0.000	0.000
18	X	18	SER	0	0.015	-0.018	21.805	0.004	0.004	0.000	0.000	0.000	0.000
19	X	19	SER	0	-0.026	-0.029	19.698	-0.010	-0.010	0.000	0.000	0.000	0.000
20	X	20	GLY	0	0.041	0.014	16.222	0.007	0.007	0.000	0.000	0.000	0.000
21	X	21	LYS	1	0.870	0.940	15.251	0.213	0.213	0.000	0.000	0.000	0.000
22	X	23	ILE	0	0.038	0.010	12.315	0.037	0.037	0.000	0.000	0.000	0.000
23	X	24	ASN	0	0.013	0.000	12.356	-0.053	-0.053	0.000	0.000	0.000	0.000
24	X	25	SER	0	0.009	-0.017	7.008	-0.107	-0.107	0.000	0.000	0.000	0.000
25	X	26	LYS	1	0.881	0.957	7.424	0.369	0.369	0.000	0.000	0.000	0.000
26	X	28	LYS	1	0.939	0.973	11.214	0.320	0.320	0.000	0.000	0.000	0.000
27	X	30	TYR	0	-0.071	-0.032	17.398	-0.013	-0.013	0.000	0.000	0.000	0.000
28	X	31	LYS	0	0.216	0.131	21.003	-0.021	-0.021	0.000	0.000	0.000	0.000
29	X	101	CL-	-1	-0.876	-0.927	10.787	-0.896	-0.896	0.000	0.000	0.000	0.000
30	X	102	SO4	-2	-1.994	-1.996	28.252	-0.006	-0.006	0.000	0.000	0.000	0.000

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