FMO DATABASE

FMODB ID: 9G162

Calculation Name: 4DJG-A-Xray372

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: 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	49
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-220209.221242
FMO2-HF: Nuclear repulsion	201048.005407
FMO2-HF: Total energy	-19161.215835
FMO2-MP2: Total energy	-19217.538156

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:103:LEU)

Summations of interaction energy for fragment #1(A:103:LEU)

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.
-13.617	-4.637	12.42	-5.256	-16.145	-0.019

Interaction energy analysis for fragmet #1(A:103:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.008

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	105	LYS	1	0.941	0.977	3.385	-4.558	-2.732	0.008	-0.774	-1.059	0.001
4	A	106	HIS	0	0.005	0.003	2.268	-1.132	0.426	2.516	-1.245	-2.830	0.002
5	A	107	VAL	0	0.067	0.031	3.054	-1.992	-0.715	0.149	-0.624	-0.802	-0.006
6	A	108	LEU	0	0.023	0.011	5.209	0.024	0.125	-0.001	-0.005	-0.095	0.000
7	A	109	LEU	0	0.059	0.030	2.456	-1.297	-0.166	1.170	-0.376	-1.926	-0.001
8	A	110	LYS	1	0.836	0.902	2.230	-1.706	0.156	3.771	-1.858	-3.775	-0.002
9	A	111	LYS	1	0.840	0.892	3.206	0.988	0.265	0.088	1.018	-0.384	0.001
10	A	112	LEU	0	0.023	0.030	5.948	0.092	0.092	0.000	0.000	0.000	0.000
11	A	113	ARG	1	0.947	0.963	2.509	-0.913	0.242	0.310	-0.364	-1.101	0.000
12	A	114	ASP	-1	-0.805	-0.883	5.820	-0.218	-0.218	0.000	0.000	0.000	0.000
13	A	115	ALA	0	-0.051	-0.022	7.760	0.027	0.027	0.000	0.000	0.000	0.000
14	A	116	LEU	0	0.018	0.005	8.657	0.039	0.039	0.000	0.000	0.000	0.000
15	A	117	GLU	-1	-0.781	-0.893	9.032	-0.272	-0.272	0.000	0.000	0.000	0.000
16	A	118	SER	0	-0.035	0.002	11.100	0.035	0.035	0.000	0.000	0.000	0.000
17	A	119	LEU	0	-0.045	-0.027	13.557	0.024	0.024	0.000	0.000	0.000	0.000
18	A	120	ARG	1	0.824	0.887	12.906	0.288	0.288	0.000	0.000	0.000	0.000
19	A	121	GLY	0	-0.056	-0.023	15.807	0.016	0.016	0.000	0.000	0.000	0.000
20	A	122	ARG	1	0.843	0.907	15.641	0.173	0.173	0.000	0.000	0.000	0.000
21	A	123	VAL	0	-0.024	0.019	18.321	0.010	0.010	0.000	0.000	0.000	0.000
22	A	124	ALA	0	0.014	-0.008	21.104	0.002	0.002	0.000	0.000	0.000	0.000
23	A	125	GLY	0	-0.001	-0.007	23.510	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	126	ARG	1	0.906	0.929	21.929	0.154	0.154	0.000	0.000	0.000	0.000
25	A	127	ASN	0	0.001	-0.009	21.459	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	128	LYS	1	0.909	0.963	18.071	0.139	0.139	0.000	0.000	0.000	0.000
27	A	129	ASP	-1	-0.836	-0.918	17.736	-0.174	-0.174	0.000	0.000	0.000	0.000
28	A	130	ASP	-1	-0.816	-0.879	17.587	-0.209	-0.209	0.000	0.000	0.000	0.000
29	A	131	VAL	0	-0.053	-0.027	13.890	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	132	GLU	-1	-0.813	-0.906	13.237	-0.256	-0.256	0.000	0.000	0.000	0.000
31	A	133	GLU	-1	-0.876	-0.925	13.098	-0.345	-0.345	0.000	0.000	0.000	0.000
32	A	134	ALA	0	-0.028	-0.023	12.043	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	135	ILE	0	-0.051	-0.031	8.503	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	136	ALA	0	0.060	0.036	8.213	-0.153	-0.153	0.000	0.000	0.000	0.000
35	A	137	MET	0	-0.024	-0.010	9.529	-0.099	-0.099	0.000	0.000	0.000	0.000
36	A	138	VAL	0	-0.034	-0.026	4.575	-0.204	-0.128	-0.001	-0.004	-0.071	0.000
37	A	139	GLU	-1	-0.963	-0.982	5.003	-1.309	-1.309	0.000	0.000	0.000	0.000
38	A	140	ALA	0	0.018	0.014	6.024	-0.204	-0.204	0.000	0.000	0.000	0.000
39	A	141	LEU	0	-0.023	-0.016	6.664	0.011	0.011	0.000	0.000	0.000	0.000
40	A	142	ALA	0	-0.034	-0.029	2.215	-0.970	-1.148	2.992	-0.895	-1.919	-0.005
41	A	143	VAL	0	0.022	0.025	3.077	0.340	0.423	0.003	0.409	-0.494	-0.003
42	A	144	GLN	0	-0.039	-0.021	5.747	0.424	0.424	0.000	0.000	0.000	0.000
43	A	145	LEU	0	-0.070	-0.022	3.321	-0.164	0.219	0.022	-0.082	-0.323	0.000
44	A	146	THR	0	-0.114	-0.088	2.389	-0.214	0.202	1.394	-0.454	-1.356	-0.006
45	A	147	GLN	0	-0.014	0.021	5.231	0.269	0.282	-0.001	-0.002	-0.010	0.000
46	A	148	ARG	1	0.820	0.894	8.852	-0.668	-0.668	0.000	0.000	0.000	0.000
47	A	149	GLU	-1	-0.928	-0.970	11.315	0.109	0.109	0.000	0.000	0.000	0.000
48	A	150	GLY	0	-0.022	-0.018	14.968	0.039	0.039	0.000	0.000	0.000	0.000
49	A	151	GLU	-1	-0.869	-0.901	10.557	0.436	0.436	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:103:LEU)