FMO DATABASE

FMODB ID: R8MJ8

Calculation Name: 2CJJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CJJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q58FS3

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-357382.530024
FMO2-HF: Nuclear repulsion	332370.719561
FMO2-HF: Total energy	-25011.810463
FMO2-MP2: Total energy	-25087.013911

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:8:GLY)

Summations of interaction energy for fragment #1(A:8: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.
0.314	1.879	0.002	-0.615	-0.951	0

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.017

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].
3	A	10	PRO	0	0.003	0.009	3.374	-0.892	0.396	0.003	-0.512	-0.779
4	A	11	TRP	0	0.042	0.020	4.917	-0.886	-0.871	-0.001	-0.010	-0.003
5	A	12	SER	0	-0.022	-0.047	6.870	0.419	0.419	0.000	0.000	0.000
6	A	13	ALA	0	0.049	0.001	8.493	0.122	0.122	0.000	0.000	0.000
7	A	14	LYS	1	0.942	0.969	9.139	0.672	0.672	0.000	0.000	0.000
8	A	15	GLU	-1	-0.720	-0.794	6.083	-1.750	-1.750	0.000	0.000	0.000
9	A	16	ASN	0	0.008	-0.003	10.552	0.064	0.064	0.000	0.000	0.000
10	A	17	LYS	1	0.954	0.968	12.879	0.368	0.368	0.000	0.000	0.000
11	A	18	ALA	0	-0.067	-0.024	13.063	0.049	0.049	0.000	0.000	0.000
12	A	19	PHE	0	0.061	0.027	13.137	0.039	0.039	0.000	0.000	0.000
13	A	20	GLU	-1	-0.811	-0.917	15.056	-0.204	-0.204	0.000	0.000	0.000
14	A	21	ARG	1	0.904	0.952	16.630	0.258	0.258	0.000	0.000	0.000
15	A	22	ALA	0	0.029	0.020	16.982	0.022	0.022	0.000	0.000	0.000
16	A	23	LEU	0	-0.035	-0.016	18.249	0.026	0.026	0.000	0.000	0.000
17	A	24	ALA	0	-0.023	-0.008	20.693	0.015	0.015	0.000	0.000	0.000
18	A	25	VAL	0	-0.062	-0.024	21.592	0.009	0.009	0.000	0.000	0.000
19	A	26	TYR	0	-0.010	0.001	19.139	0.016	0.016	0.000	0.000	0.000
20	A	27	ASP	-1	-0.755	-0.847	22.967	-0.048	-0.048	0.000	0.000	0.000
21	A	28	LYS	1	0.847	0.902	24.824	0.032	0.032	0.000	0.000	0.000
22	A	29	ASP	-1	-0.865	-0.934	26.217	-0.021	-0.021	0.000	0.000	0.000
23	A	30	THR	0	-0.067	-0.041	23.983	0.004	0.004	0.000	0.000	0.000
24	A	31	PRO	0	0.016	0.009	25.002	0.002	0.002	0.000	0.000	0.000
25	A	32	ASP	-1	-0.871	-0.950	21.789	0.023	0.023	0.000	0.000	0.000
26	A	33	ARG	1	0.820	0.923	20.537	0.064	0.064	0.000	0.000	0.000
27	A	34	TRP	0	0.012	-0.010	16.452	-0.019	-0.019	0.000	0.000	0.000
28	A	35	ALA	0	0.053	0.021	15.952	-0.009	-0.009	0.000	0.000	0.000
29	A	36	ASN	0	-0.025	0.000	17.085	-0.008	-0.008	0.000	0.000	0.000
30	A	37	VAL	0	0.021	0.004	14.721	-0.015	-0.015	0.000	0.000	0.000
31	A	38	ALA	0	-0.020	-0.006	12.730	-0.032	-0.032	0.000	0.000	0.000
32	A	39	ARG	1	0.887	0.943	13.149	0.007	0.007	0.000	0.000	0.000
33	A	40	ALA	0	-0.019	-0.004	15.470	0.002	0.002	0.000	0.000	0.000
34	A	41	VAL	0	-0.115	-0.059	9.921	-0.047	-0.047	0.000	0.000	0.000
35	A	42	GLU	-1	-0.860	-0.938	9.942	-0.120	-0.120	0.000	0.000	0.000
36	A	43	GLY	0	-0.025	-0.007	6.787	-0.131	-0.131	0.000	0.000	0.000
37	A	44	ARG	1	0.711	0.845	4.122	2.280	2.542	0.000	-0.093	-0.169
38	A	45	THR	0	-0.017	-0.029	7.959	0.065	0.065	0.000	0.000	0.000
39	A	46	PRO	0	0.064	0.016	10.550	-0.073	-0.073	0.000	0.000	0.000
40	A	47	GLU	-1	-0.841	-0.899	12.693	0.184	0.184	0.000	0.000	0.000
41	A	48	GLU	-1	-0.843	-0.912	6.192	-0.172	-0.172	0.000	0.000	0.000
42	A	49	VAL	0	-0.019	0.000	10.662	-0.095	-0.095	0.000	0.000	0.000
43	A	50	LYS	1	0.811	0.891	12.915	-0.082	-0.082	0.000	0.000	0.000
44	A	51	LYS	1	0.987	0.995	11.877	-0.194	-0.194	0.000	0.000	0.000
45	A	52	HIS	1	0.857	0.937	10.692	0.419	0.419	0.000	0.000	0.000
46	A	53	TYR	0	0.031	0.013	13.782	-0.012	-0.012	0.000	0.000	0.000
47	A	54	GLU	-1	-0.822	-0.897	17.373	0.038	0.038	0.000	0.000	0.000
48	A	55	ILE	0	0.038	0.011	13.571	0.006	0.006	0.000	0.000	0.000
49	A	56	LEU	0	0.013	0.023	17.366	0.001	0.001	0.000	0.000	0.000
50	A	57	VAL	0	-0.016	-0.020	18.902	0.011	0.011	0.000	0.000	0.000
51	A	58	GLU	-1	-1.005	-1.006	20.458	0.002	0.002	0.000	0.000	0.000
52	A	59	ASP	-1	-0.881	-0.947	18.423	-0.142	-0.142	0.000	0.000	0.000
53	A	60	ILE	0	-0.053	-0.016	21.863	0.004	0.004	0.000	0.000	0.000
54	A	61	LYS	1	0.984	0.996	24.660	0.032	0.032	0.000	0.000	0.000
55	A	62	TYR	0	-0.026	0.008	24.109	0.010	0.010	0.000	0.000	0.000
56	A	63	ILE	0	-0.042	-0.030	23.791	0.003	0.003	0.000	0.000	0.000
57	A	64	GLU	-1	-0.951	-0.976	27.518	-0.052	-0.052	0.000	0.000	0.000
58	A	65	SER	0	-0.040	-0.026	29.547	0.007	0.007	0.000	0.000	0.000
59	A	66	GLY	0	0.022	0.019	29.589	0.005	0.005	0.000	0.000	0.000
60	A	67	LYS	1	0.789	0.879	29.385	0.032	0.032	0.000	0.000	0.000
61	A	68	VAL	0	0.029	0.026	23.891	-0.005	-0.005	0.000	0.000	0.000
62	A	69	PRO	0	-0.013	0.004	23.998	0.007	0.007	0.000	0.000	0.000
63	A	70	PHE	0	0.006	0.005	25.260	0.004	0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)