FMO DATABASE

FMODB ID: XMM4Z

Calculation Name: 3C8P-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C8P

Chain ID: A

ChEMBL ID:

UniProt ID: P83554

Base Structure: X-ray

Registration Date: 2018-03-01

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	43
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-201282.714433
FMO2-HF: Nuclear repulsion	182662.778436
FMO2-HF: Total energy	-18619.935997
FMO2-MP2: Total energy	-18669.071602

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:LYS)

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

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.
89.72	106.255	13.616	-13.496	-16.656	-0.157

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.762 / q_NPA : 1.884

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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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	40	CYS	0	-0.017	0.020	2.811	-24.115	-18.680	2.016	-2.212	-5.240	-0.022
4	A	32	CYS	0	-0.089	-0.026	4.606	5.853	5.941	-0.002	-0.013	-0.074	0.000
5	A	5	PRO	0	0.070	0.039	8.173	-0.773	-0.773	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.030	0.011	11.492	2.241	2.241	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.050	0.009	11.939	-3.399	-3.399	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.052	0.032	13.222	-0.724	-0.724	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.050	0.035	12.358	0.152	0.152	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.754	0.816	4.673	73.246	73.319	-0.001	-0.001	-0.071	0.000
11	A	11	ASN	0	0.017	-0.005	10.730	-2.419	-2.419	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.025	0.024	13.987	0.536	0.536	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.015	-0.016	6.136	-3.003	-3.003	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.010	-0.024	9.501	-4.067	-4.067	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.049	0.034	11.772	1.544	1.544	0.000	0.000	0.000	0.000
16	A	26	CYS	0	0.005	0.008	10.175	2.632	2.632	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.862	0.923	8.364	51.714	51.714	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.008	0.005	12.477	0.159	0.159	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.034	-0.020	15.583	1.678	1.678	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.031	0.034	15.287	1.381	1.381	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.005	0.002	14.372	0.233	0.233	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.029	0.007	11.048	-3.542	-3.542	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.985	0.967	4.294	72.803	72.896	-0.001	-0.007	-0.085	0.000
24	A	24	GLU	-1	-0.885	-0.936	8.162	-41.273	-41.273	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.013	0.005	10.113	1.944	1.944	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.046	-0.021	8.321	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.950	0.976	10.352	35.009	35.009	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.023	0.020	13.822	1.072	1.072	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.044	-0.030	11.402	-0.314	-0.314	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.025	0.023	13.037	0.081	0.081	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.955	0.982	7.363	49.553	49.553	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.027	-0.023	2.857	-13.692	-13.088	0.064	-0.217	-0.451	-0.002
33	A	35	ILE	0	0.042	0.011	2.815	9.985	11.466	0.040	-0.556	-0.965	-0.002
34	A	36	SER	0	0.023	0.020	1.853	-52.417	-50.579	7.608	-5.626	-3.820	-0.078
35	A	37	ALA	0	0.035	0.019	3.247	14.809	15.309	0.019	-0.136	-0.383	0.000
36	A	38	SER	0	0.039	0.017	2.794	-23.506	-20.721	0.731	-1.457	-2.059	-0.014
37	A	39	THR	0	-0.047	-0.037	2.100	-29.961	-26.460	3.142	-3.243	-3.400	-0.039
38	A	41	PRO	0	0.064	0.034	4.281	5.229	5.366	0.000	-0.028	-0.108	0.000
39	A	42	SER	0	0.049	0.006	7.991	-1.279	-1.279	0.000	0.000	0.000	0.000
40	A	43	ASN	0	0.036	0.022	10.636	-1.505	-1.505	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.093	-0.054	7.721	2.758	2.758	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.037	0.021	6.910	-8.405	-8.405	0.000	0.000	0.000	0.000
43	A	46	LYS	0	0.192	0.150	6.214	-30.495	-30.495	0.000	0.000	0.000	0.000

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