FMO DATABASE

FMODB ID: XM36Z

Calculation Name: 1L2Y-A-MD4-10300ps

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	-55329.336203
FMO2-HF: Nuclear repulsion	47890.342869
FMO2-HF: Total energy	-7438.993334
FMO2-MP2: Total energy	-7461.338117

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.
1.189	2.899	11.076	-3.992	-8.795	0.037

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 : 0.879 / q_NPA : 0.922

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	0.083	0.063	2.219	3.421	3.129	7.342	-2.434	-4.616	0.019
4	4	ILE	0	-0.005	-0.008	2.247	-4.978	-3.384	3.728	-1.369	-3.954	0.018
5	5	GLN	0	0.014	0.000	4.033	-4.700	-4.292	0.006	-0.189	-0.225	0.000
6	6	TRP	0	-0.008	-0.010	5.758	4.191	4.191	0.000	0.000	0.000	0.000
7	7	LEU	0	0.046	0.010	6.932	2.288	2.288	0.000	0.000	0.000	0.000
8	8	LYS	1	0.878	0.948	7.779	28.025	28.025	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.909	-0.953	9.529	-25.810	-25.810	0.000	0.000	0.000	0.000
10	10	GLY	0	0.021	0.010	11.368	1.857	1.857	0.000	0.000	0.000	0.000
11	11	GLY	0	0.008	-0.008	10.698	1.159	1.159	0.000	0.000	0.000	0.000
12	12	PRO	0	-0.059	-0.012	11.547	0.299	0.299	0.000	0.000	0.000	0.000
13	13	SER	0	0.003	0.004	14.673	1.269	1.269	0.000	0.000	0.000	0.000
14	14	SER	0	-0.057	-0.004	12.902	0.270	0.270	0.000	0.000	0.000	0.000
15	15	GLY	0	0.037	-0.002	15.278	0.384	0.384	0.000	0.000	0.000	0.000
16	16	ARG	1	0.855	0.933	9.304	27.146	27.146	0.000	0.000	0.000	0.000
17	17	PRO	0	0.065	0.025	13.220	-0.559	-0.559	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.007	-0.004	9.144	-1.216	-1.216	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.119	-0.070	5.853	0.073	0.073	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.908	-0.927	6.525	-31.930	-31.930	0.000	0.000	0.000	0.000

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