FMO DATABASE

FMODB ID: 7J81K

Calculation Name: 1Z5S-D-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z5S

Chain ID: D

ChEMBL ID:

UniProt ID: P46060

Base Structure: X-ray

Registration Date: 2021-09-06

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	66
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-296071.967242
FMO2-HF: Nuclear repulsion	270224.8372
FMO2-HF: Total energy	-25847.130042
FMO2-MP2: Total energy	-25923.311514

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(D:2629:SER )

Summations of interaction energy for fragment #1(D:2629:SER )

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.
-1.895	0.057	-0.011	-0.8	-1.141	0.002

Interaction energy analysis for fragmet #1(D:2629:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.010

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	D	2631	ASP	-1	-0.904	-0.945	3.810	-2.302	-0.350	-0.011	-0.800	-1.141	0.002
4	D	2632	VAL	0	-0.026	-0.018	5.555	0.156	0.156	0.000	0.000	0.000	0.000
5	D	2633	LEU	0	-0.011	0.006	8.763	0.199	0.199	0.000	0.000	0.000	0.000
6	D	2634	ILE	0	0.002	-0.006	11.082	-0.046	-0.046	0.000	0.000	0.000	0.000
7	D	2635	VAL	0	-0.005	-0.003	14.314	-0.047	-0.047	0.000	0.000	0.000	0.000
8	D	2636	TYR	0	-0.012	-0.019	16.889	-0.022	-0.022	0.000	0.000	0.000	0.000
9	D	2637	GLU	-1	-0.944	-0.961	19.849	0.249	0.249	0.000	0.000	0.000	0.000
10	D	2638	LEU	0	-0.026	-0.010	21.718	-0.018	-0.018	0.000	0.000	0.000	0.000
11	D	2639	THR	0	0.021	0.008	24.992	0.019	0.019	0.000	0.000	0.000	0.000
12	D	2640	PRO	0	-0.075	-0.030	27.322	-0.013	-0.013	0.000	0.000	0.000	0.000
13	D	2641	THR	0	0.010	-0.004	31.033	-0.003	-0.003	0.000	0.000	0.000	0.000
14	D	2642	ALA	0	0.006	-0.010	33.565	0.008	0.008	0.000	0.000	0.000	0.000
15	D	2643	GLU	-1	-0.880	-0.962	34.602	0.063	0.063	0.000	0.000	0.000	0.000
16	D	2644	GLN	0	0.055	0.044	34.326	0.006	0.006	0.000	0.000	0.000	0.000
17	D	2645	LYS	1	1.029	1.016	27.753	-0.143	-0.143	0.000	0.000	0.000	0.000
18	D	2646	ALA	0	0.001	0.019	33.137	0.008	0.008	0.000	0.000	0.000	0.000
19	D	2647	LEU	0	0.015	0.020	35.841	0.002	0.002	0.000	0.000	0.000	0.000
20	D	2648	ALA	0	0.022	0.003	33.716	0.001	0.001	0.000	0.000	0.000	0.000
21	D	2649	THR	0	-0.032	-0.036	33.364	0.010	0.010	0.000	0.000	0.000	0.000
22	D	2650	LYS	1	0.907	0.966	34.849	-0.076	-0.076	0.000	0.000	0.000	0.000
23	D	2651	LEU	0	-0.041	-0.032	37.880	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	2652	LYS	1	0.895	0.961	34.766	-0.128	-0.128	0.000	0.000	0.000	0.000
25	D	2653	LEU	0	0.014	0.020	34.110	0.006	0.006	0.000	0.000	0.000	0.000
26	D	2654	PRO	0	0.010	0.002	29.415	0.006	0.006	0.000	0.000	0.000	0.000
27	D	2655	PRO	0	0.028	-0.018	28.010	-0.012	-0.012	0.000	0.000	0.000	0.000
28	D	2656	THR	0	0.008	0.004	26.540	-0.007	-0.007	0.000	0.000	0.000	0.000
29	D	2657	PHE	0	0.012	0.020	29.766	-0.002	-0.002	0.000	0.000	0.000	0.000
30	D	2658	PHE	0	0.004	-0.021	33.177	-0.006	-0.006	0.000	0.000	0.000	0.000
31	D	2659	CYS	0	0.020	0.010	31.075	-0.003	-0.003	0.000	0.000	0.000	0.000
32	D	2660	TYR	0	0.054	0.024	33.423	-0.005	-0.005	0.000	0.000	0.000	0.000
33	D	2661	LYS	1	0.986	0.993	35.510	-0.069	-0.069	0.000	0.000	0.000	0.000
34	D	2662	ASN	0	-0.037	-0.008	32.780	-0.005	-0.005	0.000	0.000	0.000	0.000
35	D	2663	ARG	1	0.813	0.926	33.536	-0.054	-0.054	0.000	0.000	0.000	0.000
36	D	2664	PRO	0	0.004	0.001	34.795	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	2665	ASP	-1	-0.899	-0.944	37.489	0.025	0.025	0.000	0.000	0.000	0.000
38	D	2666	TYR	0	0.009	-0.015	38.446	0.000	0.000	0.000	0.000	0.000	0.000
39	D	2667	VAL	0	-0.020	0.000	40.103	0.006	0.006	0.000	0.000	0.000	0.000
40	D	2668	SER	0	-0.032	-0.024	42.685	-0.003	-0.003	0.000	0.000	0.000	0.000
41	D	2669	GLU	-1	-1.015	-1.010	44.698	0.050	0.050	0.000	0.000	0.000	0.000
42	D	2670	GLU	-1	-0.951	-0.976	47.178	0.033	0.033	0.000	0.000	0.000	0.000
43	D	2671	GLU	-1	-0.961	-0.980	48.749	0.035	0.035	0.000	0.000	0.000	0.000
44	D	2672	GLU	-1	-1.006	-0.983	50.915	0.038	0.038	0.000	0.000	0.000	0.000
45	D	2673	ASP	-1	-1.024	-1.004	49.076	0.054	0.054	0.000	0.000	0.000	0.000
46	D	2674	ASP	-1	-0.894	-0.972	51.808	0.039	0.039	0.000	0.000	0.000	0.000
47	D	2675	GLU	-1	-0.931	-0.930	49.187	0.049	0.049	0.000	0.000	0.000	0.000
48	D	2676	ASP	-1	-0.867	-0.922	53.147	0.045	0.045	0.000	0.000	0.000	0.000
49	D	2677	PHE	0	0.005	-0.026	48.640	0.000	0.000	0.000	0.000	0.000	0.000
50	D	2678	GLU	-1	-0.952	-0.983	52.027	0.045	0.045	0.000	0.000	0.000	0.000
51	D	2679	THR	0	0.020	0.010	54.109	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	2680	ALA	0	0.039	0.015	49.213	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	2681	VAL	0	-0.018	-0.003	49.467	0.000	0.000	0.000	0.000	0.000	0.000
54	D	2682	LYS	1	0.975	0.984	50.549	-0.034	-0.034	0.000	0.000	0.000	0.000
55	D	2683	LYS	1	0.815	0.905	50.179	-0.044	-0.044	0.000	0.000	0.000	0.000
56	D	2684	LEU	0	-0.002	0.017	45.172	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	2685	ASN	0	-0.094	-0.055	48.826	-0.004	-0.004	0.000	0.000	0.000	0.000
58	D	2686	GLY	0	-0.070	-0.030	49.100	0.000	0.000	0.000	0.000	0.000	0.000
59	D	2687	LYS	1	0.948	0.959	45.378	-0.038	-0.038	0.000	0.000	0.000	0.000
60	D	2688	LEU	0	0.075	0.039	43.317	0.000	0.000	0.000	0.000	0.000	0.000
61	D	2689	TYR	0	-0.040	-0.018	39.207	0.002	0.002	0.000	0.000	0.000	0.000
62	D	2690	LEU	0	0.017	0.014	36.529	-0.004	-0.004	0.000	0.000	0.000	0.000
63	D	2691	ASP	-1	-0.927	-0.969	36.586	0.055	0.055	0.000	0.000	0.000	0.000
64	D	2692	GLY	0	-0.023	-0.010	39.335	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	2693	SER	0	-0.060	-0.014	39.764	-0.004	-0.004	0.000	0.000	0.000	0.000
66	D	1	NME	0	0.002	0.002	39.056	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2629:SER )