FMO DATABASE

FMODB ID: P9M42

Calculation Name: 1AIE-A-Xray28

Preferred Name: Cellular tumor antigen p53

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1AIE

Chain ID: A

ChEMBL ID: CHEMBL4096

UniProt ID: P04637

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	51
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-134142.971143
FMO2-HF: Nuclear repulsion	119411.914846
FMO2-HF: Total energy	-14731.056297
FMO2-MP2: Total energy	-14773.279666

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:326:GLU)

Summations of interaction energy for fragment #1(A:326:GLU)

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.
-37.047	-30.967	4.086	-4.14	-6.026	-0.007

Interaction energy analysis for fragmet #1(A:326:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.121 / q_NPA : -0.061

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	328	PHE	0	0.036	0.022	2.714	-1.197	4.021	2.107	-2.728	-4.596	0.009
4	A	329	THR	0	-0.025	-0.012	5.434	-1.577	-1.577	0.000	0.000	0.000	0.000
5	A	330	LEU	0	0.047	0.024	9.094	1.133	1.133	0.000	0.000	0.000	0.000
6	A	331	GLN	0	-0.002	0.004	11.963	-0.210	-0.210	0.000	0.000	0.000	0.000
7	A	332	ILE	0	0.048	0.026	15.396	0.223	0.223	0.000	0.000	0.000	0.000
8	A	333	ARG	1	0.960	0.979	18.242	-0.211	-0.211	0.000	0.000	0.000	0.000
9	A	334	GLY	0	0.007	-0.005	21.946	0.006	0.006	0.000	0.000	0.000	0.000
10	A	335	ARG	1	0.959	0.981	22.736	1.007	1.007	0.000	0.000	0.000	0.000
11	A	336	GLU	-1	-0.797	-0.892	24.042	-0.775	-0.775	0.000	0.000	0.000	0.000
12	A	337	ARG	1	0.901	0.962	20.671	0.124	0.124	0.000	0.000	0.000	0.000
13	A	338	PHE	0	-0.043	-0.033	16.755	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	339	GLU	-1	-0.887	-0.952	19.800	-1.228	-1.228	0.000	0.000	0.000	0.000
15	A	340	MET	0	0.043	0.034	20.830	-0.107	-0.107	0.000	0.000	0.000	0.000
16	A	341	PHE	0	-0.049	-0.046	16.554	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	342	ARG	1	0.806	0.904	13.850	3.261	3.261	0.000	0.000	0.000	0.000
18	A	343	GLU	-1	-0.838	-0.920	17.086	-1.910	-1.910	0.000	0.000	0.000	0.000
19	A	344	LEU	0	-0.043	-0.026	17.247	-0.177	-0.177	0.000	0.000	0.000	0.000
20	A	345	ASN	0	-0.046	-0.020	10.895	-0.334	-0.334	0.000	0.000	0.000	0.000
21	A	346	GLU	-1	-0.807	-0.891	13.461	-3.443	-3.443	0.000	0.000	0.000	0.000
22	A	347	ALA	0	0.013	0.022	15.589	-0.178	-0.178	0.000	0.000	0.000	0.000
23	A	348	LEU	0	-0.007	-0.009	12.728	0.057	0.057	0.000	0.000	0.000	0.000
24	A	349	GLU	-1	-0.775	-0.861	9.618	-8.518	-8.518	0.000	0.000	0.000	0.000
25	A	350	LEU	0	-0.039	-0.008	12.687	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	351	LYS	1	0.837	0.930	15.504	2.413	2.413	0.000	0.000	0.000	0.000
27	A	352	ASP	-1	-0.788	-0.886	10.515	-6.007	-6.007	0.000	0.000	0.000	0.000
28	A	353	ALA	0	-0.057	-0.036	13.478	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	354	GLN	0	-0.116	-0.045	14.583	0.409	0.409	0.000	0.000	0.000	0.000
30	A	355	ALA	0	-0.063	-0.031	15.764	0.110	0.110	0.000	0.000	0.000	0.000
31	A	356	GLY	-1	-0.869	-0.927	16.810	-1.917	-1.917	0.000	0.000	0.000	0.000
32	A	1003	HOH	0	-0.085	-0.075	9.044	-0.549	-0.549	0.000	0.000	0.000	0.000
33	A	1004	HOH	0	0.010	0.002	11.597	0.284	0.284	0.000	0.000	0.000	0.000
34	A	1005	HOH	0	-0.041	-0.025	17.883	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	1007	HOH	0	0.025	0.020	12.007	0.285	0.285	0.000	0.000	0.000	0.000
36	A	1008	HOH	0	-0.047	-0.033	8.892	-0.610	-0.610	0.000	0.000	0.000	0.000
37	A	1010	HOH	0	-0.006	-0.003	13.499	0.044	0.044	0.000	0.000	0.000	0.000
38	A	1012	HOH	0	-0.043	-0.028	12.396	0.327	0.327	0.000	0.000	0.000	0.000
39	A	1014	HOH	0	-0.033	-0.028	25.215	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	1016	HOH	0	-0.037	-0.024	13.365	0.293	0.293	0.000	0.000	0.000	0.000
41	A	1017	HOH	0	0.046	0.029	25.138	0.025	0.025	0.000	0.000	0.000	0.000
42	A	1019	HOH	0	-0.016	-0.014	24.812	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	1021	HOH	0	-0.035	-0.018	13.440	0.013	0.013	0.000	0.000	0.000	0.000
44	A	1023	HOH	0	-0.049	-0.025	24.923	0.022	0.022	0.000	0.000	0.000	0.000
45	A	1025	HOH	0	-0.024	-0.013	19.891	0.025	0.025	0.000	0.000	0.000	0.000
46	A	1027	HOH	0	0.020	0.006	15.108	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	1031	HOH	0	-0.033	-0.015	18.405	0.051	0.051	0.000	0.000	0.000	0.000
48	A	1034	HOH	0	0.024	0.014	3.388	-4.499	-3.971	0.034	-0.291	-0.271	-0.002
49	A	1035	HOH	0	-0.026	-0.021	18.180	0.117	0.117	0.000	0.000	0.000	0.000
50	A	1037	HOH	0	0.015	0.005	2.378	-13.594	-13.260	1.945	-1.121	-1.159	-0.014
51	A	1040	HOH	0	-0.022	-0.010	20.854	0.079	0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:326:GLU)