FMO DATABASE

FMODB ID: 531KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-299652.844433
FMO2-HF: Nuclear repulsion	277180.809524
FMO2-HF: Total energy	-22472.034909
FMO2-MP2: Total energy	-22539.162508

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.
1.041	3.753	0.02	-1.363	-1.368	0.003

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 : 0.008 / q_NPA : 0.006

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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Graph Options

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	0.833	0.884	3.502	1.569	4.074	0.020	-1.333	-1.191	0.003
4	A	152	ASP	-1	-0.852	-0.913	5.470	1.860	1.860	0.000	0.000	0.000	0.000
5	A	153	PRO	0	0.020	0.012	8.111	-0.425	-0.425	0.000	0.000	0.000	0.000
6	A	154	ASP	-1	-0.900	-0.937	11.299	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	155	GLU	-1	-0.861	-0.920	8.934	-1.150	-1.150	0.000	0.000	0.000	0.000
8	A	156	LEU	0	-0.049	-0.009	8.675	-0.132	-0.132	0.000	0.000	0.000	0.000
9	A	157	ARG	1	0.898	0.939	11.546	0.740	0.740	0.000	0.000	0.000	0.000
10	A	158	SER	0	0.009	0.007	12.686	-0.213	-0.213	0.000	0.000	0.000	0.000
11	A	159	LYS	1	0.881	0.933	12.465	1.095	1.095	0.000	0.000	0.000	0.000
12	A	160	VAL	0	-0.021	-0.014	14.402	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	161	PRO	0	-0.020	-0.002	18.256	0.026	0.026	0.000	0.000	0.000	0.000
14	A	162	GLY	0	0.019	0.007	20.149	0.024	0.024	0.000	0.000	0.000	0.000
15	A	163	GLU	-1	-0.989	-0.984	19.913	-0.423	-0.423	0.000	0.000	0.000	0.000
16	A	164	VAL	0	-0.006	0.003	16.588	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	165	THR	0	-0.048	-0.037	15.569	0.058	0.058	0.000	0.000	0.000	0.000
18	A	166	ALA	0	0.061	0.007	16.472	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	167	SER	0	-0.004	-0.010	12.217	0.044	0.044	0.000	0.000	0.000	0.000
20	A	168	ASP	-1	-0.813	-0.875	11.266	-1.008	-1.008	0.000	0.000	0.000	0.000
21	A	169	TRP	0	0.038	0.021	11.543	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	170	GLU	-1	-0.902	-0.966	11.226	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	171	ALA	0	-0.050	-0.012	6.936	0.102	0.102	0.000	0.000	0.000	0.000
24	A	172	LEU	0	-0.032	-0.010	6.369	-0.132	-0.132	0.000	0.000	0.000	0.000
25	A	173	VAL	0	0.001	0.015	8.366	0.330	0.330	0.000	0.000	0.000	0.000
26	A	174	GLY	0	0.008	0.005	9.075	0.045	0.045	0.000	0.000	0.000	0.000
27	A	175	ASP	-1	-0.799	-0.859	5.268	1.952	1.952	0.000	0.000	0.000	0.000
28	A	176	THR	0	0.036	0.003	7.810	-0.100	-0.100	0.000	0.000	0.000	0.000
29	A	177	ARG	1	0.761	0.862	3.886	-2.683	-2.476	0.000	-0.030	-0.177	0.000
30	A	178	TYR	0	0.002	-0.025	6.889	-0.210	-0.210	0.000	0.000	0.000	0.000
31	A	179	GLY	0	0.029	0.000	11.670	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	180	TYR	0	-0.063	-0.031	13.615	0.171	0.171	0.000	0.000	0.000	0.000
33	A	181	PHE	0	0.019	0.010	12.899	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	182	ASP	-1	-0.871	-0.940	17.455	0.316	0.316	0.000	0.000	0.000	0.000
35	A	183	GLU	-1	-0.960	-0.977	21.206	0.318	0.318	0.000	0.000	0.000	0.000
36	A	184	THR	0	-0.087	-0.062	24.316	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	185	GLY	0	-0.029	-0.002	20.530	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	186	ASP	-1	-0.895	-0.926	19.418	0.215	0.215	0.000	0.000	0.000	0.000
39	A	187	TRP	0	-0.067	-0.028	11.331	0.088	0.088	0.000	0.000	0.000	0.000
40	A	188	SER	0	-0.001	0.004	17.013	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	189	TRP	0	0.002	0.000	11.525	0.082	0.082	0.000	0.000	0.000	0.000
42	A	190	LYS	1	0.833	0.904	12.991	-0.825	-0.825	0.000	0.000	0.000	0.000
43	A	191	GLY	0	0.013	-0.006	16.945	0.012	0.012	0.000	0.000	0.000	0.000
44	A	192	TYR	0	-0.034	-0.011	17.365	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	193	PHE	0	-0.004	-0.001	12.196	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	194	ASP	-1	-0.809	-0.900	18.046	-0.210	-0.210	0.000	0.000	0.000	0.000
47	A	195	GLU	-1	-0.934	-0.964	21.291	-0.195	-0.195	0.000	0.000	0.000	0.000
48	A	196	GLN	0	-0.073	-0.053	21.322	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	197	GLY	0	0.031	0.026	18.819	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	198	LYS	1	0.739	0.865	14.748	0.070	0.070	0.000	0.000	0.000	0.000
51	A	199	TRP	0	-0.018	0.004	13.851	0.031	0.031	0.000	0.000	0.000	0.000
52	A	200	VAL	0	-0.025	-0.010	15.810	0.039	0.039	0.000	0.000	0.000	0.000
53	A	201	TRP	0	0.010	0.006	12.319	0.004	0.004	0.000	0.000	0.000	0.000
54	A	202	ASN	0	0.015	0.016	18.775	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	203	GLU	-1	-0.992	-0.999	20.387	0.268	0.268	0.000	0.000	0.000	0.000

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