FMO DATABASE

FMODB ID: P3N9L

Calculation Name: 1P9I-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P9I

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2018-02-15

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. 1.20181228

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-87904.760834
FMO2-HF: Nuclear repulsion	76966.514624
FMO2-HF: Total energy	-10938.24621
FMO2-MP2: Total energy	-10970.969407

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
0.692	2.106	-0.011	-0.645	-0.756	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.001

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	4	LEU	0	0.051	0.025	3.837	0.089	1.393	-0.010	-0.640	-0.653	-0.001
4	A	5	ASN	0	0.028	0.016	4.625	-0.074	0.036	-0.001	-0.005	-0.103	0.000
5	A	6	ALA	0	0.006	0.013	5.779	0.174	0.174	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.029	0.018	7.669	0.211	0.211	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.003	0.011	9.154	0.109	0.109	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.036	0.014	10.156	0.058	0.058	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.019	-0.013	11.761	0.056	0.056	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.035	0.020	13.463	0.054	0.054	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.936	-0.982	14.280	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.059	-0.031	16.041	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.904	-0.954	17.774	-0.187	-0.187	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.020	-0.018	19.201	0.032	0.032	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.928	0.967	17.411	0.150	0.150	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.005	0.006	22.160	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.030	0.005	22.728	0.012	0.012	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.917	0.963	23.368	0.076	0.076	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.030	0.025	26.739	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.945	0.978	28.122	0.085	0.085	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.011	-0.011	29.485	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.921	-0.963	31.014	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.970	-0.976	32.694	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.063	-0.049	32.928	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.026	-0.012	34.505	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.021	0.017	37.186	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.924	0.960	38.601	0.045	0.045	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.073	-0.039	39.456	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.067	-0.019	41.671	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	GLU	-2	-1.957	-1.965	43.579	-0.063	-0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)