FMO DATABASE

FMODB ID: PJQR9

Calculation Name: 1Y43-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y43

Chain ID: A

ChEMBL ID:

UniProt ID: P24665

Base Structure: X-ray

Registration Date: 2018-06-04

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	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	47
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-95340.780494
FMO2-HF: Nuclear repulsion	81598.918632
FMO2-HF: Total energy	-13741.861862
FMO2-MP2: Total energy	-13779.717399

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:GLU)

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

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.
3.26	5.779	0.025	-1.006	-1.539	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.154 / q_NPA : -0.089

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TYR	0	-0.009	0.003	3.524	1.868	4.387	0.025	-1.006	-1.539	-0.002
4	A	4	SER	0	0.073	0.043	5.628	-1.319	-1.319	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.047	-0.048	8.826	1.151	1.151	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.027	-0.026	11.609	0.484	0.484	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.026	0.024	9.769	0.280	0.280	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.038	0.022	7.057	0.565	0.565	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.028	-0.021	6.698	-0.990	-0.990	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.035	-0.018	6.771	0.143	0.143	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.044	0.021	8.185	0.146	0.146	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.035	-0.008	9.451	-0.910	-0.910	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.032	0.012	9.989	0.226	0.226	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.035	-0.020	13.382	-0.109	-0.109	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.909	-0.949	16.880	-1.509	-1.509	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.010	-0.006	20.464	0.073	0.073	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.026	0.028	15.697	0.206	0.206	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.013	-0.009	21.335	0.057	0.057	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.925	0.963	22.668	-0.183	-0.183	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.023	0.016	17.404	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.073	-0.042	19.905	0.074	0.074	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.038	0.015	18.384	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.967	-0.964	19.006	1.214	1.214	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.027	-0.016	17.368	0.236	0.236	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.003	0.007	19.022	-0.221	-0.221	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.001	-0.011	19.467	0.262	0.262	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.005	0.010	17.776	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.007	0.012	19.972	-0.235	-0.235	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.008	-0.008	19.208	0.273	0.273	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.011	-0.015	20.533	-0.200	-0.200	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.057	0.044	20.747	0.157	0.157	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.009	-0.001	18.093	0.238	0.238	0.000	0.000	0.000	0.000
33	A	0	NME	0	-0.022	-0.012	17.129	-0.257	-0.257	0.000	0.000	0.000	0.000
34	A	202	SO4	-2	-1.924	-1.974	11.582	-1.941	-1.941	0.000	0.000	0.000	0.000
35	B	201	SO4	-2	-1.971	-1.989	26.101	3.015	3.015	0.000	0.000	0.000	0.000
36	A	203	HOH	0	0.027	0.010	23.527	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	204	HOH	0	0.003	0.006	26.239	0.018	0.018	0.000	0.000	0.000	0.000
38	A	205	HOH	0	-0.026	-0.015	25.354	0.014	0.014	0.000	0.000	0.000	0.000
39	A	206	HOH	0	0.010	0.002	19.375	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	209	HOH	0	-0.017	-0.020	16.475	0.032	0.032	0.000	0.000	0.000	0.000
41	A	211	HOH	0	-0.020	-0.012	16.627	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	212	HOH	0	-0.030	-0.021	22.534	0.056	0.056	0.000	0.000	0.000	0.000
43	A	214	HOH	0	0.015	0.018	12.212	0.208	0.208	0.000	0.000	0.000	0.000
44	A	215	HOH	0	-0.053	-0.026	8.360	0.381	0.381	0.000	0.000	0.000	0.000
45	A	217	HOH	0	-0.028	-0.020	17.365	-0.119	-0.119	0.000	0.000	0.000	0.000
46	B	270	HOH	0	-0.009	0.002	22.500	0.039	0.039	0.000	0.000	0.000	0.000
47	B	313	HOH	0	0.012	0.008	22.287	0.051	0.051	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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