FMO DATABASE

FMODB ID: 4JQ3N

Calculation Name: 4E5R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E5R

Chain ID: A

ChEMBL ID:

UniProt ID: Q6IRB5

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptH
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	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-275992.527758
FMO2-HF: Nuclear repulsion	253756.340007
FMO2-HF: Total energy	-22236.187751
FMO2-MP2: Total energy	-22301.16474

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:300:PRO)

Summations of interaction energy for fragment #1(A:300: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.
-0.929	1.042	0.082	-0.766	-1.286	0.002

Interaction energy analysis for fragmet #1(A:300:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / 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	302	THR	0	-0.019	-0.025	3.791	-1.411	-0.086	-0.006	-0.622	-0.697	0.002
4	A	303	GLU	-1	-0.898	-0.933	6.035	-0.302	-0.302	0.000	0.000	0.000	0.000
5	A	304	PRO	0	0.018	0.011	7.596	0.046	0.046	0.000	0.000	0.000	0.000
6	A	305	LEU	0	-0.044	-0.019	11.295	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	306	PRO	0	0.004	0.008	13.955	0.042	0.042	0.000	0.000	0.000	0.000
8	A	307	ASP	-1	-0.831	-0.918	16.240	-0.210	-0.210	0.000	0.000	0.000	0.000
9	A	308	GLY	0	-0.042	-0.024	19.651	0.001	0.001	0.000	0.000	0.000	0.000
10	A	309	TRP	0	-0.050	-0.029	17.843	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	310	ILE	0	-0.029	-0.013	18.967	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	311	MET	0	-0.011	0.003	15.089	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	312	THR	0	-0.013	-0.003	18.324	0.024	0.024	0.000	0.000	0.000	0.000
14	A	313	PHE	0	0.026	-0.001	17.294	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	314	HIS	0	0.037	0.046	22.239	0.022	0.022	0.000	0.000	0.000	0.000
16	A	315	ASN	0	0.043	0.001	24.852	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	316	SER	0	-0.061	-0.035	25.044	0.001	0.001	0.000	0.000	0.000	0.000
18	A	317	GLY	0	0.022	0.012	23.659	0.003	0.003	0.000	0.000	0.000	0.000
19	A	318	LEU	0	-0.027	-0.006	19.599	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	319	PRO	0	-0.005	0.008	16.107	0.025	0.025	0.000	0.000	0.000	0.000
21	A	320	VAL	0	-0.028	-0.014	18.979	0.005	0.005	0.000	0.000	0.000	0.000
22	A	321	TYR	0	0.000	-0.012	14.360	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	322	LEU	0	-0.011	-0.004	19.302	0.023	0.023	0.000	0.000	0.000	0.000
24	A	323	HIS	0	0.090	0.069	21.607	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	324	ARG	1	0.948	0.945	23.140	0.185	0.185	0.000	0.000	0.000	0.000
26	A	325	GLU	-1	-0.959	-0.979	26.021	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	326	THR	0	-0.001	-0.023	25.810	0.007	0.007	0.000	0.000	0.000	0.000
28	A	327	ARG	1	0.900	0.956	27.692	0.160	0.160	0.000	0.000	0.000	0.000
29	A	328	VAL	0	0.034	0.036	23.524	0.002	0.002	0.000	0.000	0.000	0.000
30	A	329	VAL	0	0.001	-0.010	22.732	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	330	THR	0	-0.001	0.005	18.191	0.010	0.010	0.000	0.000	0.000	0.000
32	A	331	TRP	0	0.039	0.000	19.540	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	332	SER	0	-0.018	0.002	14.913	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	333	ARG	1	0.871	0.932	9.845	0.993	0.993	0.000	0.000	0.000	0.000
35	A	334	PRO	0	0.007	0.028	12.858	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	335	TYR	0	-0.003	-0.073	10.824	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	336	PHE	0	0.021	0.014	12.713	0.072	0.072	0.000	0.000	0.000	0.000
38	A	337	LEU	0	0.001	0.016	12.778	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	338	GLY	0	0.031	0.011	14.618	0.022	0.022	0.000	0.000	0.000	0.000
40	A	339	THR	0	-0.040	-0.028	16.672	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	340	GLY	0	0.041	0.036	15.055	0.018	0.018	0.000	0.000	0.000	0.000
42	A	341	SER	0	-0.011	-0.016	16.006	0.001	0.001	0.000	0.000	0.000	0.000
43	A	342	ILE	0	0.097	0.029	16.649	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	343	ARG	1	0.926	0.946	17.563	0.123	0.123	0.000	0.000	0.000	0.000
45	A	344	LYS	1	0.895	0.940	16.785	0.105	0.105	0.000	0.000	0.000	0.000
46	A	345	HIS	0	-0.014	0.073	11.711	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	346	ASP	-1	-0.838	-0.910	8.483	-0.322	-0.322	0.000	0.000	0.000	0.000
48	A	347	PRO	0	-0.046	-0.020	9.201	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	348	PRO	0	0.060	0.032	5.710	-0.175	-0.175	0.000	0.000	0.000	0.000
50	A	349	ILE	0	0.089	0.027	3.015	-0.475	0.171	0.088	-0.144	-0.589	0.000
51	A	350	SER	0	-0.044	-0.026	5.653	0.266	0.266	0.000	0.000	0.000	0.000
52	A	351	SER	0	-0.071	-0.063	7.570	0.232	0.232	0.000	0.000	0.000	0.000
53	A	352	ILE	0	-0.063	-0.001	8.299	0.187	0.187	0.000	0.000	0.000	0.000
54	A	353	PRO	0	-0.006	0.017	11.316	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	354	CYS	0	-0.018	-0.032	14.167	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	355	LEU	0	0.017	0.021	13.194	0.030	0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:300:PRO)