FMO DATABASE

FMODB ID: MMK5Z

Calculation Name: 2P63-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P63

Chain ID: A

ChEMBL ID:

UniProt ID: P07834

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	54
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-229711.477946
FMO2-HF: Nuclear repulsion	208842.047519
FMO2-HF: Total energy	-20869.430427
FMO2-MP2: Total energy	-20931.016383

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:220:ACE )

Summations of interaction energy for fragment #1(A:220: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.
0.998	2.134	-0.006	-0.512	-0.617	-0.001

Interaction energy analysis for fragmet #1(A:220:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.010

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	222	SER	0	-0.055	-0.034	3.804	0.874	2.010	-0.006	-0.512	-0.617	-0.001
4	A	223	PRO	0	0.005	-0.001	5.889	0.100	0.100	0.000	0.000	0.000	0.000
5	A	224	GLU	-1	-0.876	-0.931	8.113	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	225	TYR	0	-0.051	-0.013	10.297	0.069	0.069	0.000	0.000	0.000	0.000
7	A	226	LEU	0	-0.020	-0.002	13.870	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	227	SER	0	-0.009	-0.003	16.391	0.009	0.009	0.000	0.000	0.000	0.000
9	A	228	ASP	-1	-0.780	-0.908	19.361	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	229	GLU	-1	-0.956	-0.977	22.735	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	230	ILE	0	-0.035	-0.014	17.966	0.009	0.009	0.000	0.000	0.000	0.000
12	A	231	PHE	0	0.025	0.004	20.517	0.016	0.016	0.000	0.000	0.000	0.000
13	A	232	SER	0	-0.036	-0.044	21.801	0.014	0.014	0.000	0.000	0.000	0.000
14	A	233	ALA	0	-0.001	0.016	24.069	0.007	0.007	0.000	0.000	0.000	0.000
15	A	234	ILE	0	-0.024	-0.004	18.840	0.008	0.008	0.000	0.000	0.000	0.000
16	A	235	ASN	0	-0.017	-0.028	23.465	0.015	0.015	0.000	0.000	0.000	0.000
17	A	236	ASN	0	-0.049	-0.013	25.710	0.005	0.005	0.000	0.000	0.000	0.000
18	A	237	ASN	0	-0.021	-0.014	25.338	0.001	0.001	0.000	0.000	0.000	0.000
19	A	238	LEU	0	0.025	0.029	23.094	0.007	0.007	0.000	0.000	0.000	0.000
20	A	239	PRO	0	-0.014	0.000	27.048	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	240	HIS	0	0.106	0.051	29.537	0.004	0.004	0.000	0.000	0.000	0.000
22	A	241	ALA	0	0.015	-0.012	31.000	0.000	0.000	0.000	0.000	0.000	0.000
23	A	242	TYR	0	0.034	0.012	21.657	0.005	0.005	0.000	0.000	0.000	0.000
24	A	243	PHE	0	0.014	0.018	25.044	0.004	0.004	0.000	0.000	0.000	0.000
25	A	244	LYS	1	0.917	0.958	28.510	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	245	ASN	0	-0.088	-0.044	28.908	0.005	0.005	0.000	0.000	0.000	0.000
27	A	246	LEU	0	0.077	0.068	22.417	0.005	0.005	0.000	0.000	0.000	0.000
28	A	247	LEU	0	0.097	0.034	26.301	0.003	0.003	0.000	0.000	0.000	0.000
29	A	248	PHE	0	-0.021	0.005	27.897	0.002	0.002	0.000	0.000	0.000	0.000
30	A	249	ARG	1	0.926	0.931	25.932	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	250	LEU	0	-0.038	-0.010	21.964	0.005	0.005	0.000	0.000	0.000	0.000
32	A	251	VAL	0	0.023	-0.017	25.586	0.001	0.001	0.000	0.000	0.000	0.000
33	A	252	ALA	0	-0.066	-0.022	28.604	0.000	0.000	0.000	0.000	0.000	0.000
34	A	253	ASN	0	-0.099	-0.054	24.339	0.006	0.006	0.000	0.000	0.000	0.000
35	A	254	MET	0	-0.022	0.020	23.876	0.000	0.000	0.000	0.000	0.000	0.000
36	A	255	ASP	-1	-0.837	-0.921	26.697	0.034	0.034	0.000	0.000	0.000	0.000
37	A	256	ARG	1	0.936	0.952	28.710	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	257	SER	0	0.004	-0.016	27.267	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	258	GLU	-1	-0.804	-0.881	23.158	0.042	0.042	0.000	0.000	0.000	0.000
40	A	259	LEU	0	-0.018	0.003	26.711	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	260	SER	0	-0.004	-0.003	30.132	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	261	ASP	-1	-0.897	-0.875	25.701	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	262	LEU	0	-0.020	-0.008	27.322	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	263	GLY	0	-0.005	-0.015	28.757	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	264	THR	0	-0.072	-0.108	30.553	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	265	LEU	0	0.011	0.027	25.792	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	266	ILE	0	-0.009	-0.004	29.733	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	267	LYS	1	0.929	0.958	32.327	0.010	0.010	0.000	0.000	0.000	0.000
49	A	268	ASP	-1	-0.917	-0.968	31.205	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	269	ASN	0	-0.038	-0.045	29.320	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	270	LEU	0	0.023	0.013	33.109	0.000	0.000	0.000	0.000	0.000	0.000
52	A	271	LYS	1	0.833	0.924	36.391	0.021	0.021	0.000	0.000	0.000	0.000
53	A	272	ARG	1	0.857	0.950	28.598	0.036	0.036	0.000	0.000	0.000	0.000
54	A	273	NME	0	0.041	0.037	35.563	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:220:ACE )