FMO DATABASE

FMODB ID: N133Q

Calculation Name: 4DJG-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DJG

Chain ID: A

ChEMBL ID:

UniProt ID: O48791

Base Structure: X-ray

Registration Date: 2021-09-07

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	50
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-222428.755058
FMO2-HF: Nuclear repulsion	203116.737391
FMO2-HF: Total energy	-19312.017667
FMO2-MP2: Total energy	-19368.750222

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:102:ACE )

Summations of interaction energy for fragment #1(A:102: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.
1.086	2.421	0.018	-0.567	-0.787	0

Interaction energy analysis for fragmet #1(A:102:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.002

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	104	GLU	-1	-0.866	-0.912	3.435	1.296	2.505	0.018	-0.529	-0.699
4	A	105	LYS	1	0.953	0.982	5.472	0.722	0.722	0.000	0.000	0.000
5	A	106	HIS	0	0.013	0.010	6.377	0.021	0.021	0.000	0.000	0.000
6	A	107	VAL	0	0.057	0.029	8.514	-0.099	-0.099	0.000	0.000	0.000
7	A	108	LEU	0	0.018	0.009	10.003	0.029	0.029	0.000	0.000	0.000
8	A	109	LEU	0	0.062	0.033	8.595	0.048	0.048	0.000	0.000	0.000
9	A	110	LYS	1	0.869	0.920	5.337	-0.177	-0.177	0.000	0.000	0.000
10	A	111	LYS	1	0.826	0.892	7.684	0.271	0.271	0.000	0.000	0.000
11	A	112	LEU	0	0.031	0.034	10.960	0.080	0.080	0.000	0.000	0.000
12	A	113	ARG	1	0.996	0.999	3.850	0.580	0.648	0.000	-0.015	-0.053
13	A	114	ASP	-1	-0.831	-0.912	8.810	0.020	0.020	0.000	0.000	0.000
14	A	115	ALA	0	-0.056	-0.030	11.231	0.051	0.051	0.000	0.000	0.000
15	A	116	LEU	0	0.006	-0.002	13.767	0.034	0.034	0.000	0.000	0.000
16	A	117	GLU	-1	-0.818	-0.918	11.393	0.001	0.001	0.000	0.000	0.000
17	A	118	SER	0	-0.030	-0.008	14.362	0.024	0.024	0.000	0.000	0.000
18	A	119	LEU	0	-0.054	-0.031	16.767	0.012	0.012	0.000	0.000	0.000
19	A	120	ARG	1	0.888	0.941	15.827	0.024	0.024	0.000	0.000	0.000
20	A	121	GLY	0	-0.053	-0.019	18.901	0.008	0.008	0.000	0.000	0.000
21	A	122	ARG	1	0.841	0.917	19.262	0.036	0.036	0.000	0.000	0.000
22	A	123	VAL	0	-0.020	0.019	22.113	0.000	0.000	0.000	0.000	0.000
23	A	124	ALA	0	0.011	-0.013	24.781	0.005	0.005	0.000	0.000	0.000
24	A	125	GLY	0	-0.006	-0.010	27.035	-0.005	-0.005	0.000	0.000	0.000
25	A	126	ARG	1	0.984	0.992	26.730	0.060	0.060	0.000	0.000	0.000
26	A	127	ASN	0	0.021	0.006	25.782	-0.009	-0.009	0.000	0.000	0.000
27	A	128	LYS	1	0.910	0.963	21.464	0.001	0.001	0.000	0.000	0.000
28	A	129	ASP	-1	-0.829	-0.915	21.779	-0.050	-0.050	0.000	0.000	0.000
29	A	130	ASP	-1	-0.880	-0.936	22.154	-0.091	-0.091	0.000	0.000	0.000
30	A	131	VAL	0	-0.076	-0.039	18.138	-0.017	-0.017	0.000	0.000	0.000
31	A	132	GLU	-1	-0.842	-0.929	17.700	-0.058	-0.058	0.000	0.000	0.000
32	A	133	GLU	-1	-0.904	-0.938	17.549	-0.154	-0.154	0.000	0.000	0.000
33	A	134	ALA	0	-0.025	-0.020	17.477	-0.029	-0.029	0.000	0.000	0.000
34	A	135	ILE	0	-0.049	-0.032	12.477	-0.053	-0.053	0.000	0.000	0.000
35	A	136	ALA	0	0.058	0.036	13.056	-0.061	-0.061	0.000	0.000	0.000
36	A	137	MET	0	-0.020	-0.010	14.188	-0.049	-0.049	0.000	0.000	0.000
37	A	138	VAL	0	-0.031	-0.024	10.112	-0.071	-0.071	0.000	0.000	0.000
38	A	139	GLU	-1	-0.971	-0.985	9.422	-0.376	-0.376	0.000	0.000	0.000
39	A	140	ALA	0	0.015	0.014	9.797	-0.103	-0.103	0.000	0.000	0.000
40	A	141	LEU	0	-0.036	-0.029	11.859	-0.045	-0.045	0.000	0.000	0.000
41	A	142	ALA	0	-0.028	-0.030	6.469	-0.112	-0.112	0.000	0.000	0.000
42	A	143	VAL	0	0.026	0.024	7.473	-0.301	-0.301	0.000	0.000	0.000
43	A	144	GLN	0	-0.018	-0.005	8.456	0.057	0.057	0.000	0.000	0.000
44	A	145	LEU	0	-0.074	-0.026	8.965	0.062	0.062	0.000	0.000	0.000
45	A	146	THR	0	-0.144	-0.093	4.643	-0.207	-0.149	0.000	-0.023	-0.035
46	A	147	GLN	0	-0.050	-0.008	7.475	0.088	0.088	0.000	0.000	0.000
47	A	148	ARG	1	0.868	0.940	8.496	0.032	0.032	0.000	0.000	0.000
48	A	149	GLU	-1	-0.937	-0.976	11.391	-0.072	-0.072	0.000	0.000	0.000
49	A	150	GLY	0	-0.057	-0.038	14.542	0.024	0.024	0.000	0.000	0.000
50	A	151	GLU	-2	-1.809	-1.878	9.337	-0.361	-0.361	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:ACE )