FMO DATABASE

FMODB ID: M3YLZ

Calculation Name: 2P63-A-Xray372

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: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	52
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-226645.961539
FMO2-HF: Nuclear repulsion	205946.81358
FMO2-HF: Total energy	-20699.147959
FMO2-MP2: Total energy	-20760.117235

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:221:GLY)

Summations of interaction energy for fragment #1(A:221:GLY)

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.
-0.813	0.674	-0.025	-0.721	-0.741	0.001

Interaction energy analysis for fragmet #1(A:221:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.019

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	223	PRO	0	-0.002	-0.004	3.785	0.047	1.534	-0.025	-0.721	-0.741	0.001
4	A	224	GLU	-1	-0.876	-0.937	6.557	-0.978	-0.978	0.000	0.000	0.000	0.000
5	A	225	TYR	0	-0.073	-0.027	8.853	0.279	0.279	0.000	0.000	0.000	0.000
6	A	226	LEU	0	-0.033	-0.009	11.911	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	227	SER	0	0.034	0.017	14.622	0.071	0.071	0.000	0.000	0.000	0.000
8	A	228	ASP	-1	-0.810	-0.923	16.995	-0.338	-0.338	0.000	0.000	0.000	0.000
9	A	229	GLU	-1	-0.948	-0.969	20.599	-0.316	-0.316	0.000	0.000	0.000	0.000
10	A	230	ILE	0	-0.019	-0.016	16.030	0.007	0.007	0.000	0.000	0.000	0.000
11	A	231	PHE	0	0.021	0.012	19.162	0.013	0.013	0.000	0.000	0.000	0.000
12	A	232	SER	0	-0.032	-0.033	20.348	0.030	0.030	0.000	0.000	0.000	0.000
13	A	233	ALA	0	-0.010	0.003	22.278	0.027	0.027	0.000	0.000	0.000	0.000
14	A	234	ILE	0	-0.025	-0.006	17.839	0.013	0.013	0.000	0.000	0.000	0.000
15	A	235	ASN	0	-0.009	-0.024	22.253	0.010	0.010	0.000	0.000	0.000	0.000
16	A	236	ASN	0	-0.045	-0.015	24.609	0.028	0.028	0.000	0.000	0.000	0.000
17	A	237	ASN	0	-0.026	-0.012	24.444	0.031	0.031	0.000	0.000	0.000	0.000
18	A	238	LEU	0	0.004	0.027	22.060	0.000	0.000	0.000	0.000	0.000	0.000
19	A	239	PRO	0	0.007	0.004	26.378	0.018	0.018	0.000	0.000	0.000	0.000
20	A	240	HIS	0	0.156	0.069	28.943	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	241	ALA	0	-0.010	-0.025	30.339	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	242	TYR	0	0.048	0.013	21.205	0.015	0.015	0.000	0.000	0.000	0.000
23	A	243	PHE	0	0.014	0.009	23.863	0.002	0.002	0.000	0.000	0.000	0.000
24	A	244	LYS	1	0.862	0.944	27.930	0.153	0.153	0.000	0.000	0.000	0.000
25	A	245	ASN	0	-0.041	-0.010	28.809	0.012	0.012	0.000	0.000	0.000	0.000
26	A	246	LEU	0	0.041	0.040	22.037	0.007	0.007	0.000	0.000	0.000	0.000
27	A	247	LEU	0	0.088	0.030	25.854	0.006	0.006	0.000	0.000	0.000	0.000
28	A	248	PHE	0	-0.020	0.005	27.647	0.008	0.008	0.000	0.000	0.000	0.000
29	A	249	ARG	1	0.928	0.943	26.504	0.151	0.151	0.000	0.000	0.000	0.000
30	A	250	LEU	0	-0.008	0.010	21.636	0.002	0.002	0.000	0.000	0.000	0.000
31	A	251	VAL	0	0.020	-0.019	25.658	0.009	0.009	0.000	0.000	0.000	0.000
32	A	252	ALA	0	-0.067	-0.021	28.661	0.010	0.010	0.000	0.000	0.000	0.000
33	A	253	ASN	0	-0.109	-0.068	24.871	0.015	0.015	0.000	0.000	0.000	0.000
34	A	254	MET	0	-0.038	0.019	23.814	0.003	0.003	0.000	0.000	0.000	0.000
35	A	255	ASP	-1	-0.793	-0.908	27.165	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	256	ARG	1	0.925	0.949	29.207	0.023	0.023	0.000	0.000	0.000	0.000
37	A	257	SER	0	-0.006	-0.008	27.281	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	258	GLU	-1	-0.818	-0.906	23.295	-0.096	-0.096	0.000	0.000	0.000	0.000
39	A	259	LEU	0	-0.007	0.006	26.859	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	260	SER	0	-0.024	-0.006	30.173	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	261	ASP	-1	-0.907	-0.933	25.471	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	262	LEU	0	-0.012	-0.003	26.652	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	263	GLY	0	0.000	-0.015	28.431	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	264	THR	0	-0.066	-0.053	30.137	0.003	0.003	0.000	0.000	0.000	0.000
45	A	265	LEU	0	0.001	0.016	24.999	0.000	0.000	0.000	0.000	0.000	0.000
46	A	266	ILE	0	-0.024	-0.012	29.057	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	267	LYS	1	0.947	0.964	31.638	0.054	0.054	0.000	0.000	0.000	0.000
48	A	268	ASP	-1	-0.814	-0.906	30.597	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	269	ASN	0	0.000	-0.008	28.030	0.003	0.003	0.000	0.000	0.000	0.000
50	A	270	LEU	0	-0.021	0.001	32.010	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	271	LYS	1	0.801	0.910	34.517	0.067	0.067	0.000	0.000	0.000	0.000
52	A	272	ARG	1	0.844	0.927	27.220	0.111	0.111	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:221:GLY)