FMO DATABASE

FMODB ID: X6GNZ

Calculation Name: 4C2V-C-Xray28

Preferred Name: Aurora kinase B-A

Target Type: SINGLE PROTEIN

Ligand Name: 2-[5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1h-pyrazol-3-yl]-n-(3-fluorophenyl)ethanamide

ligand 3-letter code: YJA

PDB ID: 4C2V

Chain ID: C

ChEMBL ID: CHEMBL2176838

UniProt ID: Q6DE08

Base Structure: X-ray

Registration Date: 2018-07-26

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	62
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-169376.267284
FMO2-HF: Nuclear repulsion	151370.712261
FMO2-HF: Total energy	-18005.555023
FMO2-MP2: Total energy	-18057.904606

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(C:797:PRO)

Summations of interaction energy for fragment #1(C:797:PRO)

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.
12.61	14.658	0.049	-0.882	-1.214	-0.004

Interaction energy analysis for fragmet #1(C:797:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.917

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	C	799	PRO	0	0.040	0.033	3.234	-5.020	-3.062	0.050	-0.876	-1.132	-0.004
4	C	800	ALA	0	0.048	0.008	5.345	3.259	3.349	-0.001	-0.006	-0.082	0.000
5	C	801	TRP	0	-0.008	-0.017	7.134	2.171	2.171	0.000	0.000	0.000	0.000
6	C	802	ALA	0	0.055	0.034	7.979	2.728	2.728	0.000	0.000	0.000	0.000
7	C	803	SER	0	-0.027	0.003	6.622	0.641	0.641	0.000	0.000	0.000	0.000
8	C	804	GLY	0	0.069	0.028	8.208	2.548	2.548	0.000	0.000	0.000	0.000
9	C	805	ASN	0	0.004	-0.003	11.349	2.064	2.064	0.000	0.000	0.000	0.000
10	C	806	LEU	0	-0.002	0.003	10.252	1.535	1.535	0.000	0.000	0.000	0.000
11	C	807	LEU	0	0.046	0.026	11.885	1.427	1.427	0.000	0.000	0.000	0.000
12	C	808	THR	0	0.020	0.009	13.579	1.590	1.590	0.000	0.000	0.000	0.000
13	C	809	GLN	0	-0.050	0.011	16.306	0.273	0.273	0.000	0.000	0.000	0.000
14	C	810	ALA	0	0.036	0.019	16.102	0.906	0.906	0.000	0.000	0.000	0.000
15	C	811	ILE	0	0.044	0.025	16.836	0.755	0.755	0.000	0.000	0.000	0.000
16	C	812	ARG	1	0.970	0.998	19.410	12.916	12.916	0.000	0.000	0.000	0.000
17	C	813	GLN	0	-0.032	-0.040	20.447	0.284	0.284	0.000	0.000	0.000	0.000
18	C	814	GLN	0	0.020	0.026	19.427	0.869	0.869	0.000	0.000	0.000	0.000
19	C	815	TYR	0	0.006	0.021	23.203	0.519	0.519	0.000	0.000	0.000	0.000
20	C	816	TYR	0	-0.042	-0.025	25.723	0.340	0.340	0.000	0.000	0.000	0.000
21	C	817	LYS	1	0.893	0.944	26.218	11.706	11.706	0.000	0.000	0.000	0.000
22	C	818	PRO	0	0.054	0.056	26.632	-0.388	-0.388	0.000	0.000	0.000	0.000
23	C	819	ILE	0	0.028	0.013	25.047	0.300	0.300	0.000	0.000	0.000	0.000
24	C	820	ASP	-1	-0.848	-0.901	28.473	-9.534	-9.534	0.000	0.000	0.000	0.000
25	C	821	VAL	0	0.033	-0.008	26.875	-0.117	-0.117	0.000	0.000	0.000	0.000
26	C	822	ASP	-1	-0.864	-0.913	29.386	-9.732	-9.732	0.000	0.000	0.000	0.000
27	C	823	ARG	1	0.857	0.905	32.405	9.068	9.068	0.000	0.000	0.000	0.000
28	C	824	MET	0	-0.077	-0.027	27.036	0.148	0.148	0.000	0.000	0.000	0.000
29	C	825	TYR	0	-0.033	-0.022	23.134	-0.489	-0.489	0.000	0.000	0.000	0.000
30	C	826	GLY	0	0.020	0.018	28.541	0.029	0.029	0.000	0.000	0.000	0.000
31	C	827	THR	0	-0.108	-0.083	31.856	0.228	0.228	0.000	0.000	0.000	0.000
32	C	828	ILE	0	-0.080	-0.015	28.251	0.195	0.195	0.000	0.000	0.000	0.000
33	C	829	ASP	-1	-0.870	-0.933	31.396	-9.139	-9.139	0.000	0.000	0.000	0.000
34	C	830	SER	0	-0.053	-0.026	30.392	-0.525	-0.525	0.000	0.000	0.000	0.000
35	C	831	PRO	0	0.012	0.027	29.131	0.288	0.288	0.000	0.000	0.000	0.000
36	C	832	LYS	1	0.943	0.986	32.175	8.557	8.557	0.000	0.000	0.000	0.000
37	C	833	LEU	0	0.044	0.002	33.016	-0.139	-0.139	0.000	0.000	0.000	0.000
38	C	834	GLU	-1	-0.909	-0.973	34.882	-8.212	-8.212	0.000	0.000	0.000	0.000
39	C	835	GLU	-1	-0.835	-0.884	33.784	-9.165	-9.165	0.000	0.000	0.000	0.000
40	C	836	LEU	0	-0.068	-0.026	29.434	-0.247	-0.247	0.000	0.000	0.000	0.000
41	C	837	PHE	0	-0.051	-0.012	30.929	-0.266	-0.266	0.000	0.000	0.000	0.000
42	C	0	NME	0	0.010	0.013	33.883	0.156	0.156	0.000	0.000	0.000	0.000
43	B	2007	HOH	0	-0.058	-0.037	33.643	-0.035	-0.035	0.000	0.000	0.000	0.000
44	B	2009	HOH	0	0.045	0.024	32.492	-0.137	-0.137	0.000	0.000	0.000	0.000
45	B	2015	HOH	0	-0.045	-0.052	33.524	0.036	0.036	0.000	0.000	0.000	0.000
46	B	2019	HOH	0	-0.038	-0.023	27.530	-0.114	-0.114	0.000	0.000	0.000	0.000
47	B	2026	HOH	0	0.038	0.030	9.052	-0.315	-0.315	0.000	0.000	0.000	0.000
48	B	2091	HOH	0	-0.034	-0.032	33.968	0.072	0.072	0.000	0.000	0.000	0.000
49	B	2095	HOH	0	-0.054	-0.040	32.399	-0.127	-0.127	0.000	0.000	0.000	0.000
50	B	2169	HOH	0	0.024	0.010	25.484	-0.069	-0.069	0.000	0.000	0.000	0.000
51	B	2281	HOH	0	-0.034	-0.025	28.763	0.023	0.023	0.000	0.000	0.000	0.000
52	B	2282	HOH	0	-0.029	-0.037	30.300	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	2001	HOH	0	0.045	0.027	5.265	0.560	0.560	0.000	0.000	0.000	0.000
54	C	2002	HOH	0	-0.046	-0.044	12.706	0.259	0.259	0.000	0.000	0.000	0.000
55	C	2004	HOH	0	-0.048	-0.063	15.295	-0.095	-0.095	0.000	0.000	0.000	0.000
56	C	2005	HOH	0	-0.029	-0.021	19.286	0.172	0.172	0.000	0.000	0.000	0.000
57	C	2006	HOH	0	-0.017	-0.011	22.466	0.008	0.008	0.000	0.000	0.000	0.000
58	C	2007	HOH	0	-0.007	-0.014	23.033	0.053	0.053	0.000	0.000	0.000	0.000
59	C	2008	HOH	0	-0.028	-0.016	30.976	0.013	0.013	0.000	0.000	0.000	0.000
60	C	2010	HOH	0	0.047	0.042	39.154	-0.088	-0.088	0.000	0.000	0.000	0.000
61	C	2011	HOH	0	0.015	0.009	34.945	-0.048	-0.048	0.000	0.000	0.000	0.000
62	C	2012	HOH	0	0.000	0.005	38.851	-0.081	-0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:797:PRO)