FMO DATABASE

FMODB ID: X1GZX

Calculation Name: 1ET1-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ET1

Chain ID: A

ChEMBL ID:

UniProt ID: P01270

Base Structure: X-ray

Registration Date: 2017-11-21

Reference:

DOI:

Apendix: None

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. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	35
LigandResidueName
LigandFragmentNumber	0
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-129594.888696
FMO2-HF: Nuclear repulsion	114801.071587
FMO2-HF: Total energy	-14793.817109
FMO2-MP2: Total energy	-14835.89328

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:SER)

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

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.
42.434	49.751	-0.014	-3.264	-4.04	0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.013 / q_NPA : 1.014

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	3	SER	0	0.750	0.819	3.215	1.339	5.910	-0.013	-2.171	-2.388	-0.001
4	A	4	GLU	-1	-0.220	-0.753	3.855	-66.504	-66.048	0.000	-0.194	-0.262	-0.001
5	A	5	ILE	0	1.051	1.050	6.193	2.900	2.900	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.573	0.763	7.501	3.338	3.338	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.005	0.011	9.067	2.790	2.790	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.045	0.014	10.881	2.522	2.522	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.016	-0.008	12.068	2.018	2.018	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.018	-0.018	12.741	2.031	2.031	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.030	0.021	15.007	1.269	1.269	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.040	0.023	16.727	1.154	1.154	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.961	0.979	15.628	18.824	18.824	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.023	-0.024	18.440	0.437	0.437	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.034	0.017	20.132	0.726	0.726	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.088	0.039	22.592	0.684	0.684	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.103	-0.052	23.576	0.732	0.732	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.008	-0.006	25.063	0.549	0.549	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.905	-0.942	25.682	-11.684	-11.684	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.917	0.959	25.783	11.799	11.799	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.014	0.008	29.694	0.407	0.407	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.752	-0.826	31.458	-8.915	-8.915	0.000	0.000	0.000	0.000
23	A	23	TRP	0	-0.052	-0.033	33.017	0.362	0.362	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.003	0.000	34.629	0.287	0.287	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.844	0.872	35.647	9.041	9.041	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.940	0.963	35.830	9.130	9.130	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.957	0.990	39.171	7.971	7.971	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.002	0.001	39.618	0.196	0.196	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.064	-0.036	41.228	0.150	0.150	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.907	-0.952	43.614	-7.189	-7.189	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.066	-0.041	45.228	0.152	0.152	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.066	-0.024	46.329	0.152	0.152	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.077	-0.047	46.180	0.188	0.188	0.000	0.000	0.000	0.000
34	A	34	PHE	-1	-0.968	-0.951	47.337	-6.155	-6.155	0.000	0.000	0.000	0.000
35	B	102	NA+	1	-2.996	-2.632	4.635	61.733	64.023	-0.001	-0.899	-1.390	0.022

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