FMO DATABASE

FMODB ID: 4314N

Calculation Name: 4DCZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DCZ

Chain ID: A

ChEMBL ID:

UniProt ID: P47442

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	55
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-299031.812535
FMO2-HF: Nuclear repulsion	276559.964306
FMO2-HF: Total energy	-22471.848229
FMO2-MP2: Total energy	-22538.943853

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:149:GLN)

Summations of interaction energy for fragment #1(A:149:GLN)

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.
-0.204	2.933	0.083	-1.7	-1.52	0.001

Interaction energy analysis for fragmet #1(A:149:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.001

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	151	LYS	1	0.828	0.892	3.183	0.426	3.426	0.084	-1.692	-1.392	0.001
4	A	152	ASP	-1	-0.908	-0.941	5.728	1.934	1.934	0.000	0.000	0.000	0.000
5	A	153	PRO	0	0.020	0.002	7.909	-0.471	-0.471	0.000	0.000	0.000	0.000
6	A	154	ASP	-1	-0.892	-0.926	11.562	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	155	GLU	-1	-0.897	-0.954	9.741	-1.131	-1.131	0.000	0.000	0.000	0.000
8	A	156	LEU	0	-0.083	-0.012	8.873	-0.208	-0.208	0.000	0.000	0.000	0.000
9	A	157	ARG	1	0.954	0.952	11.497	0.665	0.665	0.000	0.000	0.000	0.000
10	A	158	SER	0	0.000	0.020	12.868	-0.180	-0.180	0.000	0.000	0.000	0.000
11	A	159	LYS	1	0.906	0.960	12.744	1.105	1.105	0.000	0.000	0.000	0.000
12	A	160	VAL	0	-0.026	-0.018	14.599	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	161	PRO	0	-0.003	-0.005	18.422	0.031	0.031	0.000	0.000	0.000	0.000
14	A	162	GLY	0	0.003	-0.002	20.092	0.019	0.019	0.000	0.000	0.000	0.000
15	A	163	GLU	-1	-0.976	-0.974	20.538	-0.400	-0.400	0.000	0.000	0.000	0.000
16	A	164	VAL	0	-0.012	-0.003	17.032	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	165	THR	0	-0.046	-0.037	16.136	0.048	0.048	0.000	0.000	0.000	0.000
18	A	166	ALA	0	0.055	0.006	16.581	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	167	SER	0	-0.003	-0.014	12.150	0.052	0.052	0.000	0.000	0.000	0.000
20	A	168	ASP	-1	-0.818	-0.882	11.666	-0.928	-0.928	0.000	0.000	0.000	0.000
21	A	169	TRP	0	0.042	0.008	11.745	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	170	GLU	-1	-0.914	-0.968	11.834	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	171	ALA	0	-0.062	-0.013	7.290	0.077	0.077	0.000	0.000	0.000	0.000
24	A	172	LEU	0	-0.031	-0.013	6.927	0.019	0.019	0.000	0.000	0.000	0.000
25	A	173	VAL	0	0.001	0.010	8.902	0.334	0.334	0.000	0.000	0.000	0.000
26	A	174	GLY	0	-0.002	0.005	9.083	0.028	0.028	0.000	0.000	0.000	0.000
27	A	175	ASP	-1	-0.779	-0.830	5.606	2.722	2.722	0.000	0.000	0.000	0.000
28	A	176	THR	0	0.027	-0.002	8.306	-0.091	-0.091	0.000	0.000	0.000	0.000
29	A	177	ARG	1	0.780	0.863	4.362	-3.800	-3.663	-0.001	-0.008	-0.128	0.000
30	A	178	TYR	0	-0.010	-0.037	7.326	-0.231	-0.231	0.000	0.000	0.000	0.000
31	A	179	GLY	0	0.038	0.012	12.083	-0.184	-0.184	0.000	0.000	0.000	0.000
32	A	180	TYR	0	-0.061	-0.029	13.852	0.187	0.187	0.000	0.000	0.000	0.000
33	A	181	PHE	0	0.029	0.008	13.051	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	182	ASP	-1	-0.886	-0.952	17.648	0.334	0.334	0.000	0.000	0.000	0.000
35	A	183	GLU	-1	-0.950	-0.975	21.341	0.334	0.334	0.000	0.000	0.000	0.000
36	A	184	THR	0	-0.086	-0.056	24.389	0.002	0.002	0.000	0.000	0.000	0.000
37	A	185	GLY	0	-0.060	-0.009	20.490	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	186	ASP	-1	-0.882	-0.927	20.043	0.231	0.231	0.000	0.000	0.000	0.000
39	A	187	TRP	0	-0.057	-0.022	11.725	0.087	0.087	0.000	0.000	0.000	0.000
40	A	188	SER	0	-0.003	0.005	17.370	-0.074	-0.074	0.000	0.000	0.000	0.000
41	A	189	TRP	0	0.012	0.002	12.168	0.090	0.090	0.000	0.000	0.000	0.000
42	A	190	LYS	1	0.869	0.913	13.637	-0.890	-0.890	0.000	0.000	0.000	0.000
43	A	191	GLY	0	-0.012	-0.017	17.089	0.004	0.004	0.000	0.000	0.000	0.000
44	A	192	TYR	0	-0.051	-0.019	17.586	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	193	PHE	0	-0.006	0.002	12.698	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	194	ASP	-1	-0.805	-0.892	18.580	-0.178	-0.178	0.000	0.000	0.000	0.000
47	A	195	GLU	-1	-0.929	-0.959	21.726	-0.183	-0.183	0.000	0.000	0.000	0.000
48	A	196	GLN	0	-0.071	-0.056	21.566	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	197	GLY	0	0.039	0.026	18.893	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	198	LYS	1	0.746	0.878	15.712	0.034	0.034	0.000	0.000	0.000	0.000
51	A	199	TRP	0	0.015	0.030	14.416	0.026	0.026	0.000	0.000	0.000	0.000
52	A	200	VAL	0	-0.042	-0.026	16.370	0.027	0.027	0.000	0.000	0.000	0.000
53	A	201	TRP	0	0.024	0.007	12.725	0.017	0.017	0.000	0.000	0.000	0.000
54	A	202	ASN	0	0.035	0.018	19.089	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	203	GLU	-1	-1.004	-1.002	20.550	0.295	0.295	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:149:GLN)