FMO DATABASE

FMODB ID: 76NNK

Calculation Name: 1FZR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FZR

Chain ID: A

ChEMBL ID:

UniProt ID: P00641

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	129
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1004668.457709
FMO2-HF: Nuclear repulsion	952864.201778
FMO2-HF: Total energy	-51804.255932
FMO2-MP2: Total energy	-51959.548025

3D Structure Molmil

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:17:SER)

Summations of interaction energy for fragment #1(A:17: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.
-35.755	-34.587	19.078	-10.042	-10.201	0.008

Interaction energy analysis for fragmet #1(A:17:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.084 / q_NPA : 0.047

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

Sort

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	19	LEU	0	-0.059	-0.039	2.623	-4.574	-0.477	0.368	-2.170	-2.294	0.013
4	A	20	GLU	-1	-0.809	-0.905	1.665	-21.185	-25.043	18.636	-7.738	-7.039	-0.006
5	A	21	ASP	-1	-0.856	-0.923	3.463	-8.986	-8.107	0.075	-0.132	-0.822	0.001
6	A	22	LYS	1	0.854	0.921	5.712	0.479	0.479	0.000	0.000	0.000	0.000
7	A	23	VAL	0	-0.001	0.005	6.746	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	24	SER	0	0.055	0.029	6.930	0.228	0.228	0.000	0.000	0.000	0.000
9	A	25	LYS	1	0.966	0.982	8.689	1.515	1.515	0.000	0.000	0.000	0.000
10	A	26	GLN	0	-0.050	-0.011	11.278	0.142	0.142	0.000	0.000	0.000	0.000
11	A	27	LEU	0	0.026	0.013	11.116	0.087	0.087	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.889	-0.942	12.173	-1.041	-1.041	0.000	0.000	0.000	0.000
13	A	29	SER	0	-0.101	-0.045	15.389	0.096	0.096	0.000	0.000	0.000	0.000
14	A	30	LYS	1	0.895	0.946	17.086	0.185	0.185	0.000	0.000	0.000	0.000
15	A	31	GLY	0	-0.014	-0.005	18.511	0.030	0.030	0.000	0.000	0.000	0.000
16	A	32	ILE	0	-0.065	-0.032	16.280	0.027	0.027	0.000	0.000	0.000	0.000
17	A	33	LYS	1	0.930	0.959	16.412	0.302	0.302	0.000	0.000	0.000	0.000
18	A	34	PHE	0	-0.014	-0.018	10.451	0.086	0.086	0.000	0.000	0.000	0.000
19	A	35	GLU	-1	-0.865	-0.922	14.491	-0.446	-0.446	0.000	0.000	0.000	0.000
20	A	36	TYR	0	-0.074	-0.057	4.469	0.370	0.420	-0.001	-0.002	-0.046	0.000
21	A	37	GLU	-1	-0.941	-0.972	6.030	-2.476	-2.476	0.000	0.000	0.000	0.000
22	A	38	GLU	-1	-0.930	-0.948	10.621	-0.442	-0.442	0.000	0.000	0.000	0.000
23	A	39	TRP	0	-0.068	-0.028	14.136	0.129	0.129	0.000	0.000	0.000	0.000
24	A	40	LYS	1	0.927	0.957	14.559	0.222	0.222	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.031	0.012	16.286	0.018	0.018	0.000	0.000	0.000	0.000
26	A	42	PRO	0	-0.034	-0.014	18.395	0.022	0.022	0.000	0.000	0.000	0.000
27	A	43	TYR	0	-0.010	-0.010	17.213	0.011	0.011	0.000	0.000	0.000	0.000
28	A	44	VAL	0	0.023	0.008	22.276	0.000	0.000	0.000	0.000	0.000	0.000
29	A	45	ILE	0	-0.025	-0.003	20.192	0.009	0.009	0.000	0.000	0.000	0.000
30	A	46	PRO	0	-0.008	0.000	24.478	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	47	ALA	0	0.046	0.026	27.836	0.008	0.008	0.000	0.000	0.000	0.000
32	A	48	SER	0	0.015	0.004	28.694	0.004	0.004	0.000	0.000	0.000	0.000
33	A	49	ASN	0	-0.012	-0.003	31.095	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	50	HIS	0	-0.020	-0.018	29.267	0.008	0.008	0.000	0.000	0.000	0.000
35	A	51	THR	0	-0.023	-0.007	34.595	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	52	TYR	0	0.070	0.025	35.990	0.007	0.007	0.000	0.000	0.000	0.000
37	A	53	THR	0	-0.038	-0.019	37.941	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	54	PRO	0	-0.010	0.002	40.693	0.004	0.004	0.000	0.000	0.000	0.000
39	A	55	ASP	-1	-0.769	-0.875	41.729	0.074	0.074	0.000	0.000	0.000	0.000
40	A	56	PHE	0	-0.007	0.002	44.128	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	57	LEU	0	0.005	0.015	47.361	0.000	0.000	0.000	0.000	0.000	0.000
42	A	58	LEU	0	-0.014	-0.010	49.807	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.034	0.003	52.826	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	60	ASN	0	-0.051	-0.023	54.182	0.001	0.001	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.057	0.007	52.727	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	62	ILE	0	-0.063	0.000	48.782	0.001	0.001	0.000	0.000	0.000	0.000
47	A	63	PHE	0	0.037	0.003	45.233	0.001	0.001	0.000	0.000	0.000	0.000
48	A	64	VAL	0	0.003	-0.005	45.124	0.000	0.000	0.000	0.000	0.000	0.000
49	A	65	LYS	1	0.816	0.918	37.697	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	66	THR	0	-0.032	-0.023	41.641	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	67	LYS	1	0.913	0.943	33.870	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	68	GLY	0	0.049	0.038	36.716	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	69	LEU	0	-0.019	-0.014	28.650	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	70	TRP	0	-0.007	-0.024	32.464	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	71	GLU	-1	-0.867	-0.936	26.619	0.160	0.160	0.000	0.000	0.000	0.000
56	A	72	SER	0	-0.023	-0.020	25.226	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	73	ASP	-1	-0.840	-0.927	24.629	0.141	0.141	0.000	0.000	0.000	0.000
58	A	74	ASP	-1	-0.894	-0.949	27.578	0.105	0.105	0.000	0.000	0.000	0.000
59	A	75	ARG	1	0.816	0.912	28.108	-0.112	-0.112	0.000	0.000	0.000	0.000
60	A	76	LYS	1	0.972	0.986	24.223	-0.118	-0.118	0.000	0.000	0.000	0.000
61	A	77	LYS	1	0.962	0.985	28.612	-0.118	-0.118	0.000	0.000	0.000	0.000
62	A	78	HIS	0	-0.017	-0.012	32.736	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	79	LEU	0	-0.017	0.001	32.516	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	80	LEU	0	0.061	0.039	30.865	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	81	ILE	0	-0.026	-0.014	35.326	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	82	ARG	1	0.868	0.954	38.263	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	83	GLU	-1	-0.961	-0.984	35.756	0.036	0.036	0.000	0.000	0.000	0.000
68	A	84	GLN	0	-0.036	-0.021	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	85	HIS	0	-0.101	-0.043	40.448	0.001	0.001	0.000	0.000	0.000	0.000
70	A	86	PRO	0	0.010	0.009	43.431	0.001	0.001	0.000	0.000	0.000	0.000
71	A	87	GLU	-1	-0.831	-0.930	45.314	0.036	0.036	0.000	0.000	0.000	0.000
72	A	88	LEU	0	-0.046	-0.012	43.606	0.001	0.001	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.796	-0.873	46.105	0.039	0.039	0.000	0.000	0.000	0.000
74	A	90	ILE	0	-0.029	-0.018	41.389	0.002	0.002	0.000	0.000	0.000	0.000
75	A	91	ARG	1	0.667	0.794	43.463	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	92	ILE	0	-0.022	-0.009	38.042	0.003	0.003	0.000	0.000	0.000	0.000
77	A	93	VAL	0	0.024	0.026	42.302	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	94	PHE	0	0.013	-0.004	36.659	0.005	0.005	0.000	0.000	0.000	0.000
79	A	95	SER	0	-0.021	-0.016	39.257	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	96	SER	0	0.011	-0.010	38.962	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	97	SER	0	-0.039	-0.053	38.467	0.004	0.004	0.000	0.000	0.000	0.000
82	A	98	ARG	1	0.996	0.980	38.899	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	99	THR	0	-0.028	0.004	33.028	0.001	0.001	0.000	0.000	0.000	0.000
84	A	100	LYS	1	0.893	0.965	31.473	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.057	-0.026	29.260	0.008	0.008	0.000	0.000	0.000	0.000
86	A	102	TYR	0	0.037	-0.001	25.466	0.011	0.011	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.990	0.974	23.187	-0.204	-0.204	0.000	0.000	0.000	0.000
88	A	104	GLY	0	0.061	0.051	26.616	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	105	SER	0	-0.051	-0.009	27.611	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	106	PRO	0	0.025	-0.005	29.414	0.000	0.000	0.000	0.000	0.000	0.000
91	A	107	THR	0	0.006	0.013	31.774	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	108	SER	0	0.002	-0.036	33.071	0.008	0.008	0.000	0.000	0.000	0.000
93	A	109	TYR	0	-0.004	0.001	31.502	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	110	GLY	0	0.077	0.024	36.044	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	111	GLU	-1	-0.807	-0.862	36.744	0.051	0.051	0.000	0.000	0.000	0.000
96	A	112	PHE	0	-0.014	-0.008	31.946	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	113	CYS	0	-0.052	-0.038	36.219	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.917	-0.943	39.165	0.038	0.038	0.000	0.000	0.000	0.000
99	A	115	LYS	1	0.919	0.971	33.447	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	116	HIS	0	-0.050	-0.039	34.351	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.057	0.044	39.323	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	118	ILE	0	-0.066	-0.053	37.616	0.000	0.000	0.000	0.000	0.000	0.000
103	A	119	LYS	1	0.948	0.974	42.056	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	120	PHE	0	0.004	-0.019	42.205	0.004	0.004	0.000	0.000	0.000	0.000
105	A	121	ALA	0	0.047	0.034	44.240	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	122	ASP	-1	-0.752	-0.842	43.306	0.062	0.062	0.000	0.000	0.000	0.000
107	A	123	LYS	1	0.934	0.960	44.483	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	124	LEU	0	-0.014	-0.015	46.279	0.001	0.001	0.000	0.000	0.000	0.000
109	A	125	ILE	0	-0.010	0.007	48.676	0.000	0.000	0.000	0.000	0.000	0.000
110	A	126	PRO	0	0.038	0.025	49.154	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	127	ALA	0	0.059	0.018	52.390	0.000	0.000	0.000	0.000	0.000	0.000
112	A	128	GLU	-1	-0.923	-0.992	53.900	0.034	0.034	0.000	0.000	0.000	0.000
113	A	129	TRP	0	0.005	0.016	45.990	0.000	0.000	0.000	0.000	0.000	0.000
114	A	130	ILE	0	-0.005	-0.009	53.513	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	131	LYS	1	0.893	0.960	55.779	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	132	GLU	-1	-0.836	-0.879	53.262	0.032	0.032	0.000	0.000	0.000	0.000
117	A	133	PRO	0	0.025	0.008	57.334	0.001	0.001	0.000	0.000	0.000	0.000
118	A	134	LYS	1	0.946	0.967	57.316	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	135	LYS	1	0.902	0.976	51.661	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	136	GLU	-1	-0.906	-0.948	55.355	0.032	0.032	0.000	0.000	0.000	0.000
121	A	137	VAL	0	-0.026	-0.011	49.964	0.001	0.001	0.000	0.000	0.000	0.000
122	A	138	PRO	0	0.029	0.029	48.951	0.000	0.000	0.000	0.000	0.000	0.000
123	A	139	PHE	0	-0.009	-0.042	49.726	0.002	0.002	0.000	0.000	0.000	0.000
124	A	140	ASP	-1	-0.896	-0.928	49.810	0.036	0.036	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.881	0.955	44.380	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	142	LEU	0	-0.043	-0.014	44.699	0.003	0.003	0.000	0.000	0.000	0.000
127	A	143	LYS	1	0.950	0.978	43.513	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.974	0.985	45.485	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	145	LYS	1	0.956	0.966	40.093	-0.074	-0.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:SER)