FMO DATABASE

FMODB ID: P9YK2

Calculation Name: 3NZL-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NZL

Chain ID: A

ChEMBL ID:

UniProt ID: Q01826

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	75
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-474099.842627
FMO2-HF: Nuclear repulsion	443584.829054
FMO2-HF: Total energy	-30515.013573
FMO2-MP2: Total energy	-30601.485029

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:6:ACE)

Summations of interaction energy for fragment #1(A:6: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.
1.951	2.948	-0.012	-0.432	-0.554	0

Interaction energy analysis for fragmet #1(A:6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.012

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

Sort

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].
3	A	8	HIS	0	0.094	0.045	3.813	1.060	1.936	-0.014	-0.394	-0.469
4	A	9	SER	0	-0.028	-0.046	6.915	0.491	0.491	0.000	0.000	0.000
5	A	10	HIS	0	-0.018	-0.019	3.806	-0.035	0.086	0.002	-0.038	-0.085
6	A	11	MET	0	-0.035	0.013	5.626	0.250	0.250	0.000	0.000	0.000
7	A	12	LEU	0	0.031	0.013	8.857	-0.067	-0.067	0.000	0.000	0.000
8	A	13	PRO	0	0.028	0.035	12.167	-0.038	-0.038	0.000	0.000	0.000
9	A	14	PRO	0	0.015	-0.015	14.944	0.028	0.028	0.000	0.000	0.000
10	A	15	GLU	-1	-0.876	-0.952	17.885	-0.038	-0.038	0.000	0.000	0.000
11	A	16	GLN	0	-0.008	0.000	15.926	0.024	0.024	0.000	0.000	0.000
12	A	17	TRP	0	-0.096	-0.021	12.410	0.039	0.039	0.000	0.000	0.000
13	A	18	SER	0	0.045	0.012	17.981	-0.006	-0.006	0.000	0.000	0.000
14	A	19	HIS	0	0.090	0.015	19.593	0.004	0.004	0.000	0.000	0.000
15	A	20	THR	0	-0.005	0.000	17.933	0.004	0.004	0.000	0.000	0.000
16	A	21	THR	0	0.024	0.017	14.218	0.015	0.015	0.000	0.000	0.000
17	A	22	VAL	0	0.027	0.022	15.678	0.006	0.006	0.000	0.000	0.000
18	A	23	ARG	1	0.944	0.978	17.661	-0.083	-0.083	0.000	0.000	0.000
19	A	24	ASN	0	-0.027	-0.021	14.413	-0.010	-0.010	0.000	0.000	0.000
20	A	25	ALA	0	0.011	0.014	13.175	0.017	0.017	0.000	0.000	0.000
21	A	26	LEU	0	0.002	0.003	14.169	-0.008	-0.008	0.000	0.000	0.000
22	A	27	LYS	1	0.934	0.948	17.247	-0.134	-0.134	0.000	0.000	0.000
23	A	28	ASP	-1	-0.954	-0.967	11.065	0.222	0.222	0.000	0.000	0.000
24	A	29	LEU	0	0.011	0.000	13.731	-0.018	-0.018	0.000	0.000	0.000
25	A	30	LEU	0	-0.058	-0.033	15.407	-0.013	-0.013	0.000	0.000	0.000
26	A	31	LYS	1	0.896	0.962	14.677	-0.203	-0.203	0.000	0.000	0.000
27	A	32	ASP	-1	-0.875	-0.914	14.346	0.047	0.047	0.000	0.000	0.000
28	A	33	MET	0	-0.068	-0.023	16.430	-0.021	-0.021	0.000	0.000	0.000
29	A	34	ASN	0	0.057	0.032	20.163	0.008	0.008	0.000	0.000	0.000
30	A	35	GLN	0	0.086	0.002	22.921	-0.009	-0.009	0.000	0.000	0.000
31	A	36	SER	0	-0.037	-0.005	24.576	-0.006	-0.006	0.000	0.000	0.000
32	A	37	SER	0	0.042	0.004	22.443	-0.006	-0.006	0.000	0.000	0.000
33	A	38	LEU	0	0.032	0.014	18.583	-0.008	-0.008	0.000	0.000	0.000
34	A	39	ALA	0	-0.034	-0.025	21.688	-0.006	-0.006	0.000	0.000	0.000
35	A	40	LYS	1	0.859	0.940	24.747	0.033	0.033	0.000	0.000	0.000
36	A	41	GLU	-1	-0.898	-0.936	19.672	-0.098	-0.098	0.000	0.000	0.000
37	A	42	CYS	0	-0.083	0.000	19.652	-0.004	-0.004	0.000	0.000	0.000
38	A	43	PRO	0	0.033	0.012	20.381	0.007	0.007	0.000	0.000	0.000
39	A	44	LEU	0	-0.049	-0.028	20.954	0.007	0.007	0.000	0.000	0.000
40	A	45	SER	0	0.059	0.029	24.471	-0.001	-0.001	0.000	0.000	0.000
41	A	46	GLN	0	0.084	0.017	26.985	0.005	0.005	0.000	0.000	0.000
42	A	47	SER	0	-0.015	0.007	28.721	0.005	0.005	0.000	0.000	0.000
43	A	48	MET	0	0.001	0.001	25.302	0.003	0.003	0.000	0.000	0.000
44	A	49	ILE	0	0.021	0.008	23.038	0.007	0.007	0.000	0.000	0.000
45	A	50	SER	0	0.022	0.016	25.324	0.009	0.009	0.000	0.000	0.000
46	A	51	SER	0	0.014	0.007	28.102	0.007	0.007	0.000	0.000	0.000
47	A	52	ILE	0	-0.050	-0.028	21.907	0.006	0.006	0.000	0.000	0.000
48	A	53	VAL	0	-0.069	-0.037	23.392	0.008	0.008	0.000	0.000	0.000
49	A	54	ASN	0	-0.028	-0.023	25.308	0.007	0.007	0.000	0.000	0.000
50	A	55	SER	0	-0.023	0.014	28.589	0.000	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.037	0.014	28.591	0.004	0.004	0.000	0.000	0.000
52	A	57	TYR	0	-0.039	-0.013	30.331	0.003	0.003	0.000	0.000	0.000
53	A	58	TYR	0	-0.041	-0.018	26.639	0.003	0.003	0.000	0.000	0.000
54	A	59	ALA	0	0.012	0.006	24.670	-0.005	-0.005	0.000	0.000	0.000
55	A	60	ASN	0	0.019	0.008	26.655	0.004	0.004	0.000	0.000	0.000
56	A	61	VAL	0	0.000	-0.013	23.163	-0.004	-0.004	0.000	0.000	0.000
57	A	62	SER	0	0.032	0.018	26.174	0.002	0.002	0.000	0.000	0.000
58	A	63	ALA	0	0.118	0.043	24.796	0.000	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.021	0.011	24.106	-0.003	-0.003	0.000	0.000	0.000
60	A	65	LYS	1	0.835	0.910	23.855	0.017	0.017	0.000	0.000	0.000
61	A	66	CYS	0	-0.027	-0.007	20.760	0.000	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.004	0.004	19.645	-0.013	-0.013	0.000	0.000	0.000
63	A	68	GLU	-1	-0.869	-0.929	19.790	-0.056	-0.056	0.000	0.000	0.000
64	A	69	PHE	0	0.019	-0.006	15.739	-0.015	-0.015	0.000	0.000	0.000
65	A	70	GLY	0	0.043	0.006	15.624	-0.011	-0.011	0.000	0.000	0.000
66	A	71	ARG	1	0.909	0.950	15.064	0.064	0.064	0.000	0.000	0.000
67	A	72	TRP	0	0.042	0.025	16.328	-0.029	-0.029	0.000	0.000	0.000
68	A	73	TYR	0	0.035	0.012	9.854	-0.024	-0.024	0.000	0.000	0.000
69	A	74	LYS	1	0.849	0.924	10.220	0.277	0.277	0.000	0.000	0.000
70	A	75	HIS	0	-0.025	-0.013	11.845	-0.105	-0.105	0.000	0.000	0.000
71	A	76	PHE	0	0.022	0.011	13.358	-0.037	-0.037	0.000	0.000	0.000
72	A	77	LYS	1	0.946	0.964	8.551	0.065	0.065	0.000	0.000	0.000
73	A	78	LYS	1	0.878	0.956	10.160	0.287	0.287	0.000	0.000	0.000
74	A	79	THR	0	-0.018	-0.009	11.490	-0.013	-0.013	0.000	0.000	0.000
75	A	80	NME	0	-0.029	-0.001	14.684	0.033	0.033	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE)