FMO DATABASE

FMODB ID: 85Q2Y

Calculation Name: 4FZQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FZQ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-404817.996602
FMO2-HF: Nuclear repulsion	374476.819934
FMO2-HF: Total energy	-30341.176667
FMO2-MP2: Total energy	-30430.939649

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:415:SER)

Summations of interaction energy for fragment #1(A:415: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.
-7.751	-4.014	0.29	-1.868	-2.162	0.001

Interaction energy analysis for fragmet #1(A:415:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.007

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	417	PHE	0	-0.039	-0.027	3.371	-2.756	-0.551	0.016	-1.257	-0.965	0.002
4	A	418	THR	0	0.009	0.010	6.065	0.628	0.628	0.000	0.000	0.000	0.000
5	A	419	THR	0	0.003	0.004	9.581	-0.093	-0.093	0.000	0.000	0.000	0.000
6	A	420	LYS	1	0.905	0.966	12.726	0.881	0.881	0.000	0.000	0.000	0.000
7	A	421	GLU	-1	-0.902	-0.956	15.802	-0.423	-0.423	0.000	0.000	0.000	0.000
8	A	422	ARG	1	0.791	0.867	18.011	0.561	0.561	0.000	0.000	0.000	0.000
9	A	423	LYS	1	0.962	0.992	21.246	0.312	0.312	0.000	0.000	0.000	0.000
10	A	424	VAL	0	-0.013	-0.010	23.940	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	425	GLU	-1	-0.920	-0.976	26.642	-0.198	-0.198	0.000	0.000	0.000	0.000
12	A	426	GLU	-1	-0.931	-0.954	30.457	-0.206	-0.206	0.000	0.000	0.000	0.000
13	A	427	ALA	0	-0.033	-0.020	32.538	0.009	0.009	0.000	0.000	0.000	0.000
14	A	428	LEU	0	-0.028	0.002	36.225	0.002	0.002	0.000	0.000	0.000	0.000
15	A	429	PRO	0	0.028	-0.004	38.427	0.003	0.003	0.000	0.000	0.000	0.000
16	A	430	ILE	0	-0.003	0.002	41.431	0.002	0.002	0.000	0.000	0.000	0.000
17	A	431	LYS	1	0.845	0.909	42.769	0.118	0.118	0.000	0.000	0.000	0.000
18	A	432	GLU	-1	-0.871	-0.953	46.955	-0.086	-0.086	0.000	0.000	0.000	0.000
19	A	433	GLU	-1	-0.827	-0.889	50.491	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	434	ILE	0	0.028	0.019	53.527	0.001	0.001	0.000	0.000	0.000	0.000
21	A	435	ARG	1	0.829	0.883	56.092	0.072	0.072	0.000	0.000	0.000	0.000
22	A	436	TYR	0	-0.031	-0.015	59.672	0.000	0.000	0.000	0.000	0.000	0.000
23	A	437	ASP	-1	-0.818	-0.918	63.396	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	438	ALA	0	-0.013	-0.018	65.983	0.000	0.000	0.000	0.000	0.000	0.000
25	A	439	SER	0	-0.042	-0.019	68.950	0.002	0.002	0.000	0.000	0.000	0.000
26	A	440	LEU	0	-0.099	-0.034	64.170	0.001	0.001	0.000	0.000	0.000	0.000
27	A	441	PRO	0	-0.017	-0.020	68.804	0.001	0.001	0.000	0.000	0.000	0.000
28	A	442	LEU	0	0.072	0.042	68.844	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	443	GLY	0	0.022	0.012	66.208	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	444	LYS	1	0.899	0.959	65.177	0.055	0.055	0.000	0.000	0.000	0.000
31	A	445	SER	0	-0.002	-0.012	61.102	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	446	TYR	0	-0.023	-0.005	60.100	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	447	LEU	0	0.012	0.013	53.314	0.000	0.000	0.000	0.000	0.000	0.000
34	A	448	LEU	0	-0.029	-0.022	56.726	0.001	0.001	0.000	0.000	0.000	0.000
35	A	449	GLN	0	-0.061	-0.044	51.193	0.001	0.001	0.000	0.000	0.000	0.000
36	A	450	GLU	-1	-0.901	-0.967	49.807	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	451	GLY	0	-0.040	-0.006	48.340	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	452	LYS	1	0.874	0.920	43.217	0.106	0.106	0.000	0.000	0.000	0.000
39	A	453	ALA	0	0.047	0.022	40.133	0.002	0.002	0.000	0.000	0.000	0.000
40	A	454	GLY	0	0.044	0.022	40.156	0.000	0.000	0.000	0.000	0.000	0.000
41	A	455	LYS	1	0.874	0.937	34.170	0.167	0.167	0.000	0.000	0.000	0.000
42	A	456	LYS	1	1.009	1.020	30.424	0.215	0.215	0.000	0.000	0.000	0.000
43	A	457	VAL	0	-0.014	-0.008	28.895	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	458	SER	0	0.023	0.019	25.968	0.009	0.009	0.000	0.000	0.000	0.000
45	A	459	VAL	0	-0.024	-0.006	22.754	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	460	TYR	0	-0.001	-0.012	19.723	0.009	0.009	0.000	0.000	0.000	0.000
47	A	461	GLN	0	0.030	0.011	15.631	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	462	ASP	-1	-0.779	-0.864	13.760	-0.708	-0.708	0.000	0.000	0.000	0.000
49	A	463	VAL	0	0.034	0.018	8.305	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	464	ILE	0	-0.096	-0.059	8.342	0.024	0.024	0.000	0.000	0.000	0.000
51	A	465	VAL	0	0.063	0.022	2.739	-0.729	0.083	0.265	-0.378	-0.700	0.000
52	A	466	ASP	-1	-0.857	-0.925	3.813	-7.546	-6.826	0.009	-0.233	-0.497	-0.001
53	A	467	GLY	0	-0.037	-0.026	5.933	0.682	0.682	0.000	0.000	0.000	0.000
54	A	468	LYS	1	0.898	0.945	8.218	1.645	1.645	0.000	0.000	0.000	0.000
55	A	469	VAL	0	-0.008	-0.005	9.095	-0.256	-0.256	0.000	0.000	0.000	0.000
56	A	470	MET	0	-0.008	0.004	6.255	0.041	0.041	0.000	0.000	0.000	0.000
57	A	471	ALA	0	0.007	-0.002	9.710	0.183	0.183	0.000	0.000	0.000	0.000
58	A	472	THR	0	-0.046	-0.021	12.692	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	473	ASN	0	0.017	0.021	15.834	0.059	0.059	0.000	0.000	0.000	0.000
60	A	474	LEU	0	-0.012	-0.007	18.558	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	475	LEU	0	-0.014	-0.018	20.007	0.012	0.012	0.000	0.000	0.000	0.000
62	A	476	SER	0	-0.034	-0.018	23.437	0.031	0.031	0.000	0.000	0.000	0.000
63	A	477	GLU	-1	-0.891	-0.954	27.071	-0.233	-0.233	0.000	0.000	0.000	0.000
64	A	478	THR	0	-0.029	-0.005	29.692	0.018	0.018	0.000	0.000	0.000	0.000
65	A	479	VAL	0	0.014	0.002	32.826	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	480	VAL	0	-0.043	-0.022	35.891	0.007	0.007	0.000	0.000	0.000	0.000
67	A	481	GLU	-1	-0.798	-0.867	38.527	-0.117	-0.117	0.000	0.000	0.000	0.000
68	A	482	GLY	0	0.024	0.007	41.943	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	483	GLN	0	-0.057	0.003	43.209	0.004	0.004	0.000	0.000	0.000	0.000
70	A	484	ASN	0	0.061	0.023	46.717	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	485	ARG	1	0.931	0.986	49.090	0.092	0.092	0.000	0.000	0.000	0.000
72	A	486	ILE	0	-0.051	-0.022	50.734	0.001	0.001	0.000	0.000	0.000	0.000
73	A	487	LEU	0	0.014	0.017	54.401	0.001	0.001	0.000	0.000	0.000	0.000
74	A	488	VAL	0	0.000	0.004	56.731	0.001	0.001	0.000	0.000	0.000	0.000
75	A	489	LYS	1	0.884	0.904	60.332	0.062	0.062	0.000	0.000	0.000	0.000
76	A	490	GLY	0	0.056	0.037	62.908	0.001	0.001	0.000	0.000	0.000	0.000
77	A	491	SER	0	-0.069	-0.044	64.800	0.002	0.002	0.000	0.000	0.000	0.000
78	A	492	LEU	0	0.007	0.006	62.636	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	493	GLU	-1	-0.844	-0.897	58.699	-0.064	-0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:415:SER)