FMO DATABASE

FMODB ID: N9L1Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-404511.949521
FMO2-HF: Nuclear repulsion	374170.181093
FMO2-HF: Total energy	-30341.768428
FMO2-MP2: Total energy	-30431.462746

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.
-4.711	0.118	0.621	-2.624	-2.825	0.004

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 : 0.036 / q_NPA : 0.017

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	-0.036	-0.028	3.531	-3.715	-0.961	0.003	-1.610	-1.147	0.005
4	A	418	THR	0	0.012	0.008	5.874	0.900	0.900	0.000	0.000	0.000	0.000
5	A	419	THR	0	0.012	0.008	9.537	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	420	LYS	1	0.866	0.937	12.384	0.818	0.818	0.000	0.000	0.000	0.000
7	A	421	GLU	-1	-0.845	-0.923	15.642	-0.573	-0.573	0.000	0.000	0.000	0.000
8	A	422	ARG	1	0.801	0.878	17.548	0.504	0.504	0.000	0.000	0.000	0.000
9	A	423	LYS	1	0.957	0.985	20.929	0.325	0.325	0.000	0.000	0.000	0.000
10	A	424	VAL	0	-0.012	-0.009	23.457	0.005	0.005	0.000	0.000	0.000	0.000
11	A	425	GLU	-1	-0.847	-0.909	26.218	-0.195	-0.195	0.000	0.000	0.000	0.000
12	A	426	GLU	-1	-0.829	-0.894	30.031	-0.152	-0.152	0.000	0.000	0.000	0.000
13	A	427	ALA	0	-0.019	-0.015	32.017	0.002	0.002	0.000	0.000	0.000	0.000
14	A	428	LEU	0	-0.019	0.002	35.622	0.005	0.005	0.000	0.000	0.000	0.000
15	A	429	PRO	0	0.018	-0.009	37.893	0.003	0.003	0.000	0.000	0.000	0.000
16	A	430	ILE	0	-0.016	-0.004	40.993	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	431	LYS	1	0.872	0.924	42.040	0.107	0.107	0.000	0.000	0.000	0.000
18	A	432	GLU	-1	-0.875	-0.956	46.407	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	433	GLU	-1	-0.863	-0.896	49.982	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	434	ILE	0	0.021	0.017	52.954	0.001	0.001	0.000	0.000	0.000	0.000
21	A	435	ARG	1	0.842	0.882	55.640	0.064	0.064	0.000	0.000	0.000	0.000
22	A	436	TYR	0	-0.025	-0.015	59.087	0.001	0.001	0.000	0.000	0.000	0.000
23	A	437	ASP	-1	-0.814	-0.901	62.831	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	438	ALA	0	-0.018	-0.019	65.394	0.001	0.001	0.000	0.000	0.000	0.000
25	A	439	SER	0	-0.044	-0.035	68.329	0.002	0.002	0.000	0.000	0.000	0.000
26	A	440	LEU	0	-0.101	-0.033	63.687	0.001	0.001	0.000	0.000	0.000	0.000
27	A	441	PRO	0	-0.028	-0.025	68.312	0.001	0.001	0.000	0.000	0.000	0.000
28	A	442	LEU	0	0.059	0.037	68.430	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	443	GLY	0	0.018	0.009	65.909	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	444	LYS	1	0.912	0.965	64.806	0.041	0.041	0.000	0.000	0.000	0.000
31	A	445	SER	0	0.049	0.006	60.538	0.000	0.000	0.000	0.000	0.000	0.000
32	A	446	TYR	0	-0.068	-0.020	59.745	0.000	0.000	0.000	0.000	0.000	0.000
33	A	447	LEU	0	0.034	0.021	53.440	0.000	0.000	0.000	0.000	0.000	0.000
34	A	448	LEU	0	-0.026	-0.020	56.340	0.000	0.000	0.000	0.000	0.000	0.000
35	A	449	GLN	0	-0.050	-0.034	50.838	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	450	GLU	-1	-0.826	-0.913	49.315	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	451	GLY	0	-0.026	0.006	47.927	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	452	LYS	1	0.883	0.936	42.881	0.103	0.103	0.000	0.000	0.000	0.000
39	A	453	ALA	0	0.047	0.022	39.643	0.001	0.001	0.000	0.000	0.000	0.000
40	A	454	GLY	0	0.057	0.028	39.566	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	455	LYS	1	0.778	0.864	33.395	0.177	0.177	0.000	0.000	0.000	0.000
42	A	456	LYS	1	0.885	0.950	29.805	0.171	0.171	0.000	0.000	0.000	0.000
43	A	457	VAL	0	-0.033	-0.015	28.251	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	458	SER	0	0.004	-0.002	25.346	0.003	0.003	0.000	0.000	0.000	0.000
45	A	459	VAL	0	-0.032	-0.013	22.104	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	460	TYR	0	0.012	-0.009	19.005	0.007	0.007	0.000	0.000	0.000	0.000
47	A	461	GLN	0	-0.026	-0.018	14.888	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	462	ASP	-1	-0.776	-0.847	13.336	-0.596	-0.596	0.000	0.000	0.000	0.000
49	A	463	VAL	0	0.047	0.019	7.405	-0.093	-0.093	0.000	0.000	0.000	0.000
50	A	464	ILE	0	-0.084	-0.053	8.607	0.293	0.293	0.000	0.000	0.000	0.000
51	A	465	VAL	0	0.048	0.014	2.678	-1.839	-0.795	0.593	-0.598	-1.039	0.002
52	A	466	ASP	-1	-0.847	-0.913	3.553	-1.764	-0.733	0.025	-0.416	-0.639	-0.003
53	A	467	GLY	0	-0.040	-0.031	5.854	0.574	0.574	0.000	0.000	0.000	0.000
54	A	468	LYS	1	0.893	0.945	8.245	0.587	0.587	0.000	0.000	0.000	0.000
55	A	469	VAL	0	-0.015	-0.010	9.046	-0.275	-0.275	0.000	0.000	0.000	0.000
56	A	470	MET	0	0.008	0.009	6.275	0.238	0.238	0.000	0.000	0.000	0.000
57	A	471	ALA	0	0.008	0.005	9.598	0.162	0.162	0.000	0.000	0.000	0.000
58	A	472	THR	0	-0.065	-0.041	12.266	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	473	ASN	0	0.009	0.023	14.770	0.121	0.121	0.000	0.000	0.000	0.000
60	A	474	LEU	0	0.007	0.002	17.677	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	475	LEU	0	-0.020	-0.017	18.605	0.002	0.002	0.000	0.000	0.000	0.000
62	A	476	SER	0	-0.040	-0.020	22.366	0.029	0.029	0.000	0.000	0.000	0.000
63	A	477	GLU	-1	-0.816	-0.915	26.052	-0.216	-0.216	0.000	0.000	0.000	0.000
64	A	478	THR	0	-0.045	-0.009	28.749	0.012	0.012	0.000	0.000	0.000	0.000
65	A	479	VAL	0	0.015	0.002	31.961	0.001	0.001	0.000	0.000	0.000	0.000
66	A	480	VAL	0	-0.043	-0.021	35.038	0.003	0.003	0.000	0.000	0.000	0.000
67	A	481	GLU	-1	-0.805	-0.868	37.799	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	482	GLY	0	0.036	0.008	41.209	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	483	GLN	0	-0.107	-0.045	42.620	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	484	ASN	0	0.038	0.009	46.184	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	485	ARG	1	0.882	0.955	48.500	0.070	0.070	0.000	0.000	0.000	0.000
72	A	486	ILE	0	-0.041	-0.029	50.228	0.001	0.001	0.000	0.000	0.000	0.000
73	A	487	LEU	0	0.022	0.023	53.857	0.001	0.001	0.000	0.000	0.000	0.000
74	A	488	VAL	0	-0.005	0.001	56.234	0.000	0.000	0.000	0.000	0.000	0.000
75	A	489	LYS	1	0.876	0.903	59.830	0.046	0.046	0.000	0.000	0.000	0.000
76	A	490	GLY	0	0.066	0.041	62.451	0.000	0.000	0.000	0.000	0.000	0.000
77	A	491	SER	0	-0.074	-0.046	64.449	0.002	0.002	0.000	0.000	0.000	0.000
78	A	492	LEU	0	0.001	0.002	62.213	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	493	GLU	-1	-0.834	-0.893	58.563	-0.044	-0.044	0.000	0.000	0.000	0.000

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