FMO DATABASE

FMODB ID: PLL39

Calculation Name: 4HCS-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HCS

Chain ID: A

ChEMBL ID:

UniProt ID: F1Q6N2

Base Structure: X-ray

Registration Date: 2018-03-01

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-410444.517105
FMO2-HF: Nuclear repulsion	382143.049154
FMO2-HF: Total energy	-28301.467952
FMO2-MP2: Total energy	-28379.394999

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:11:ACE)

Summations of interaction energy for fragment #1(A:11: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.
-0.647	0.233	0.045	-0.406	-0.518	0

Interaction energy analysis for fragmet #1(A:11:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.007

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	13	GLY	0	0.060	0.036	3.844	0.441	1.013	-0.002	-0.243	-0.327	0.001
4	A	14	VAL	0	-0.032	-0.021	6.197	0.623	0.623	0.000	0.000	0.000	0.000
5	A	40	CYS	0	-0.056	-0.034	7.836	0.019	0.019	0.000	0.000	0.000	0.000
6	A	16	PHE	0	0.018	0.009	9.797	0.057	0.057	0.000	0.000	0.000	0.000
7	A	17	LYS	1	1.001	0.994	12.858	0.236	0.236	0.000	0.000	0.000	0.000
8	A	18	VAL	0	0.014	0.012	16.063	0.021	0.021	0.000	0.000	0.000	0.000
9	A	19	LEU	0	0.018	0.016	15.405	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	20	THR	0	-0.051	-0.025	16.678	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	21	THR	0	0.052	0.014	18.435	0.015	0.015	0.000	0.000	0.000	0.000
12	A	22	LYS	1	0.966	0.986	21.185	0.026	0.026	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.802	-0.895	21.007	0.065	0.065	0.000	0.000	0.000	0.000
14	A	24	PRO	0	-0.067	-0.034	17.572	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	25	LYS	1	1.025	0.999	20.780	0.009	0.009	0.000	0.000	0.000	0.000
16	A	26	ALA	0	-0.015	0.015	19.393	0.004	0.004	0.000	0.000	0.000	0.000
17	A	27	ASN	0	0.049	0.015	19.243	0.016	0.016	0.000	0.000	0.000	0.000
18	A	28	ILE	0	-0.017	-0.015	13.340	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	29	LYS	1	0.881	0.934	12.262	0.073	0.073	0.000	0.000	0.000	0.000
20	A	30	ARG	1	0.947	0.976	7.268	0.070	0.070	0.000	0.000	0.000	0.000
21	A	77	CYS	0	-0.036	-0.025	9.113	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	32	TYR	0	0.019	0.015	3.370	-0.381	-0.073	0.047	-0.163	-0.191	-0.001
23	A	33	ASN	0	-0.004	0.008	6.838	-0.476	-0.476	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.005	-0.003	4.928	0.229	0.229	0.000	0.000	0.000	0.000
25	A	35	PRO	0	0.033	0.016	6.714	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	36	LYS	1	0.961	0.984	9.722	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	37	THR	0	0.008	0.001	10.702	0.016	0.016	0.000	0.000	0.000	0.000
28	A	38	ASN	0	0.034	-0.006	13.555	0.014	0.014	0.000	0.000	0.000	0.000
29	A	39	ASN	0	0.010	0.016	14.103	0.029	0.029	0.000	0.000	0.000	0.000
30	A	41	LEU	0	0.019	0.003	13.051	0.049	0.049	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.975	0.994	11.619	-0.217	-0.217	0.000	0.000	0.000	0.000
32	A	55	CYS	0	-0.044	-0.009	10.720	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.041	0.034	10.043	0.072	0.072	0.000	0.000	0.000	0.000
34	A	45	LEU	0	-0.013	-0.007	6.393	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	46	PHE	0	0.025	0.003	9.651	0.115	0.115	0.000	0.000	0.000	0.000
36	A	47	VAL	0	0.015	0.000	8.634	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.758	-0.876	11.651	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	49	ALA	0	0.015	-0.009	14.919	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.036	-0.010	17.331	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.024	-0.010	13.803	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	52	ARG	1	0.911	0.959	14.047	0.025	0.025	0.000	0.000	0.000	0.000
42	A	53	MET	0	-0.008	0.001	8.143	0.036	0.036	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.944	0.978	13.074	0.064	0.064	0.000	0.000	0.000	0.000
44	A	56	ILE	0	-0.018	-0.002	12.873	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	57	ASP	-1	-0.810	-0.915	14.593	0.071	0.071	0.000	0.000	0.000	0.000
46	A	58	PRO	0	-0.038	-0.029	14.279	0.015	0.015	0.000	0.000	0.000	0.000
47	A	59	ASN	0	-0.002	0.003	16.770	0.020	0.020	0.000	0.000	0.000	0.000
48	A	60	ALA	0	-0.036	-0.006	19.449	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	61	SER	0	0.029	0.007	21.203	0.012	0.012	0.000	0.000	0.000	0.000
50	A	62	TRP	0	0.051	0.027	18.012	0.012	0.012	0.000	0.000	0.000	0.000
51	A	63	LEU	0	-0.029	-0.013	15.375	0.009	0.009	0.000	0.000	0.000	0.000
52	A	64	ALA	0	0.052	0.016	18.931	0.020	0.020	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-0.785	-0.876	20.444	0.096	0.096	0.000	0.000	0.000	0.000
54	A	66	ARG	1	0.787	0.893	18.028	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.004	-0.028	14.213	0.014	0.014	0.000	0.000	0.000	0.000
56	A	68	TYR	0	-0.009	0.017	17.592	0.025	0.025	0.000	0.000	0.000	0.000
57	A	69	ARG	1	0.911	0.941	20.559	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	70	LEU	0	-0.085	-0.040	14.617	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.999	0.998	17.094	-0.231	-0.231	0.000	0.000	0.000	0.000
60	A	72	GLU	-1	-0.922	-0.961	17.994	0.119	0.119	0.000	0.000	0.000	0.000
61	A	73	LYS	1	0.873	0.945	18.689	-0.114	-0.114	0.000	0.000	0.000	0.000
62	A	74	GLY	0	0.029	0.030	17.491	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	75	VAL	0	-0.093	-0.043	12.357	0.035	0.035	0.000	0.000	0.000	0.000
64	A	76	THR	0	0.010	-0.005	12.524	0.011	0.011	0.000	0.000	0.000	0.000
65	A	78	ARG	1	0.969	0.984	5.169	-1.409	-1.409	0.000	0.000	0.000	0.000
66	A	79	NME	0	0.058	0.030	5.856	0.062	0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE)