FMO DATABASE

FMODB ID: PJMZ9

Calculation Name: 1L2Y-A-MD4-6700ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-03-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	BaseStructure_original
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	20
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-55400.556213
FMO2-HF: Nuclear repulsion	47961.591966
FMO2-HF: Total energy	-7438.964247
FMO2-MP2: Total energy	-7461.311707

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(:1:ASN)

Summations of interaction energy for fragment #1(:1:ASN)

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.
28.265	30.441	9.593	-3.884	-7.885	0.028

Interaction energy analysis for fragmet #1(:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.918

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.	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	3	TYR	0	0.100	0.085	2.001	-1.107	-1.333	7.946	-3.090	-4.630	0.017
4	4	ILE	0	-0.010	-0.037	2.669	-4.572	-2.716	1.648	-0.656	-2.848	0.011
5	5	GLN	0	-0.046	-0.018	4.130	7.088	7.499	0.000	-0.137	-0.273	0.000
6	6	TRP	0	0.050	0.012	5.950	3.652	3.652	0.000	0.000	0.000	0.000
7	7	LEU	0	-0.006	0.002	7.188	2.840	2.840	0.000	0.000	0.000	0.000
8	8	LYS	1	0.868	0.929	6.726	39.358	39.358	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.833	-0.907	10.068	-21.581	-21.581	0.000	0.000	0.000	0.000
10	10	GLY	0	0.026	0.016	11.729	1.922	1.922	0.000	0.000	0.000	0.000
11	11	GLY	0	0.000	0.010	11.085	0.992	0.992	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.037	-0.005	12.083	0.639	0.639	0.000	0.000	0.000	0.000
13	13	SER	0	0.008	0.018	14.634	0.594	0.594	0.000	0.000	0.000	0.000
14	14	SER	0	-0.064	-0.034	13.312	0.488	0.488	0.000	0.000	0.000	0.000
15	15	GLY	0	0.028	0.002	15.954	0.055	0.055	0.000	0.000	0.000	0.000
16	16	ARG	1	0.835	0.918	8.976	26.503	26.503	0.000	0.000	0.000	0.000
17	17	PRO	0	0.047	0.024	11.868	-0.278	-0.278	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.024	-0.025	7.712	-1.158	-1.158	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.035	-0.005	5.881	0.203	0.203	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.935	-0.967	5.178	-27.373	-27.238	-0.001	-0.001	-0.134	0.000

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