FMO DATABASE

FMODB ID: N91NQ

Calculation Name: 2Z5B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z5B

Chain ID: A

ChEMBL ID:

UniProt ID: Q07951

Base Structure: X-ray

Registration Date: 2023-06-21

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1245137.692516
FMO2-HF: Nuclear repulsion	1190294.860691
FMO2-HF: Total energy	-54842.831825
FMO2-MP2: Total energy	-54999.377326

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-6.832	0.274	3.083	-4.577	-5.612	-0.024

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.015

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	3	VAL	0	-0.007	-0.004	2.419	-1.634	2.910	0.413	-2.254	-2.703	0.010
4	A	4	LYS	1	0.850	0.931	2.395	-4.350	-2.099	2.672	-2.280	-2.643	-0.034
5	A	5	THR	0	-0.015	-0.013	4.023	0.267	0.415	-0.001	-0.002	-0.145	0.000
6	A	6	ILE	0	-0.014	-0.003	6.368	0.231	0.231	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.056	0.037	9.717	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.783	0.861	11.756	0.526	0.526	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.025	-0.020	15.787	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.046	-0.016	19.550	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.706	-0.849	21.932	-0.180	-0.180	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.151	-0.012	25.406	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.830	-0.929	28.230	-0.127	-0.127	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.023	-0.022	26.496	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.031	-0.004	28.100	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.057	-0.062	28.564	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.024	-0.008	31.290	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.060	0.048	30.590	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.005	0.015	28.457	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.058	0.011	24.342	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.071	-0.035	21.968	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.881	-0.941	18.700	-0.273	-0.273	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.009	-0.008	14.652	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.024	0.018	11.217	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.007	0.009	11.522	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.021	-0.020	6.459	-0.164	-0.164	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.011	0.004	7.055	0.299	0.299	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.039	0.027	6.671	-0.698	-0.698	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.030	-0.006	4.301	0.265	0.428	-0.001	-0.041	-0.121	0.000
30	A	30	ASP	-1	-0.919	-0.955	6.397	-2.350	-2.350	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.817	-0.941	8.544	-1.141	-1.141	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.948	0.975	12.211	0.820	0.820	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.023	-0.020	14.445	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.949	0.964	14.069	0.658	0.658	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.950	0.963	13.726	0.536	0.536	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.037	0.044	7.782	0.151	0.151	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.001	-0.003	11.372	0.034	0.034	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.017	0.029	11.037	-0.222	-0.222	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.018	-0.023	11.069	0.151	0.151	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.023	-0.005	12.088	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.025	0.018	14.358	0.056	0.056	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.006	-0.006	16.471	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.069	0.043	19.375	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.002	-0.010	22.720	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.821	0.915	20.850	0.221	0.221	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.017	0.011	24.894	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.797	-0.896	24.669	-0.122	-0.122	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.019	0.029	26.308	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.029	-0.040	26.597	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.103	-0.042	26.192	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.057	-0.044	21.325	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.038	0.003	22.666	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.014	-0.004	21.911	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.047	-0.013	22.286	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.011	0.020	23.346	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.013	-0.004	19.633	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.004	-0.022	23.072	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.063	-0.029	24.113	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.020	0.013	15.775	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.019	0.005	21.093	0.035	0.035	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.012	-0.005	17.746	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.026	0.012	20.173	0.047	0.047	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.009	0.005	19.846	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.030	-0.014	20.787	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.004	0.012	23.688	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.013	0.008	26.286	0.024	0.024	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.782	0.893	24.113	0.356	0.356	0.000	0.000	0.000	0.000
68	A	78	SER	0	-0.012	-0.023	27.247	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	79	ASN	0	-0.003	-0.027	28.277	0.010	0.010	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.014	-0.001	23.976	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	81	VAL	0	0.028	0.028	25.654	0.023	0.023	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.052	-0.003	24.707	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	83	ILE	0	-0.044	-0.003	24.541	0.027	0.027	0.000	0.000	0.000	0.000
74	A	84	PRO	0	0.028	0.013	24.383	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.039	-0.026	20.016	0.010	0.010	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.018	-0.002	23.947	0.015	0.015	0.000	0.000	0.000	0.000
77	A	87	ASP	-1	-0.805	-0.900	25.379	-0.206	-0.206	0.000	0.000	0.000	0.000
78	A	88	THR	0	-0.034	-0.017	28.423	0.011	0.011	0.000	0.000	0.000	0.000
79	A	89	LYS	1	0.972	0.971	30.293	0.136	0.136	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.767	-0.846	32.143	-0.149	-0.149	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.784	-0.889	31.836	-0.171	-0.171	0.000	0.000	0.000	0.000
82	A	92	ARG	1	0.764	0.857	32.027	0.133	0.133	0.000	0.000	0.000	0.000
83	A	93	ILE	0	-0.020	-0.006	26.962	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.807	0.869	27.486	0.163	0.163	0.000	0.000	0.000	0.000
85	A	95	ASP	-1	-0.816	-0.902	27.806	-0.228	-0.228	0.000	0.000	0.000	0.000
86	A	96	MET	0	-0.040	0.011	24.849	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	97	ALA	0	0.027	0.006	23.332	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	98	ARG	1	0.857	0.915	23.436	0.202	0.202	0.000	0.000	0.000	0.000
89	A	99	HIS	0	-0.039	-0.015	25.337	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	100	MET	0	0.004	0.015	20.392	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	101	ALA	0	0.008	-0.003	20.281	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.012	-0.029	21.258	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	103	ILE	0	0.030	0.009	23.567	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	104	ILE	0	0.006	-0.001	16.995	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	105	SER	0	-0.064	-0.030	19.513	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	106	GLU	-1	-0.837	-0.910	20.511	-0.337	-0.337	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.868	0.940	21.388	0.439	0.439	0.000	0.000	0.000	0.000
98	A	108	PHE	0	0.008	0.002	16.842	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	109	ASN	0	-0.004	0.014	18.046	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	110	ARG	1	0.832	0.927	12.917	1.122	1.122	0.000	0.000	0.000	0.000
101	A	111	PRO	0	0.024	0.013	15.634	0.055	0.055	0.000	0.000	0.000	0.000
102	A	112	CYS	0	-0.056	-0.001	15.865	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	113	TYR	0	0.017	0.010	14.555	0.058	0.058	0.000	0.000	0.000	0.000
104	A	114	VAL	0	0.002	-0.004	16.265	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	115	THR	0	-0.010	0.003	17.717	0.052	0.052	0.000	0.000	0.000	0.000
106	A	116	TRP	0	-0.034	-0.035	19.532	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	117	SER	0	-0.014	-0.028	20.270	0.011	0.011	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.019	-0.020	22.365	0.004	0.004	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.001	0.009	24.982	0.007	0.007	0.000	0.000	0.000	0.000
110	A	120	PRO	0	-0.007	-0.019	26.883	0.004	0.004	0.000	0.000	0.000	0.000
111	A	121	SER	0	-0.015	0.002	30.004	0.007	0.007	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.793	-0.862	27.491	-0.203	-0.203	0.000	0.000	0.000	0.000
113	A	123	ASP	-1	-0.714	-0.822	31.481	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	124	PRO	0	-0.015	-0.022	30.877	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	125	SER	0	-0.051	-0.051	32.472	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	126	MET	0	0.015	0.009	31.440	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	127	LEU	0	0.052	0.025	27.313	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	128	VAL	0	-0.041	-0.008	30.529	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	129	ALA	0	-0.001	-0.007	33.651	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	130	ASN	0	-0.017	-0.017	30.169	0.004	0.004	0.000	0.000	0.000	0.000
121	A	131	HIS	0	0.006	0.023	29.501	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	132	LEU	0	0.038	0.001	28.353	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	133	TYR	0	-0.007	0.005	27.274	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	134	ILE	0	0.040	0.011	24.200	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	135	LEU	0	0.023	0.014	23.769	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.823	0.889	23.395	0.244	0.244	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.868	0.940	23.491	0.222	0.222	0.000	0.000	0.000	0.000
128	A	138	CYS	0	-0.006	0.004	19.380	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.020	-0.012	18.897	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	140	ASP	-1	-0.795	-0.882	20.262	-0.339	-0.339	0.000	0.000	0.000	0.000
131	A	141	LEU	0	0.006	0.021	15.754	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	142	LEU	0	0.018	0.003	14.069	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.857	0.918	15.897	0.470	0.470	0.000	0.000	0.000	0.000
134	A	144	THR	0	-0.038	-0.022	17.026	0.004	0.004	0.000	0.000	0.000	0.000
135	A	145	GLU	-1	-0.815	-0.899	12.058	-0.703	-0.703	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.037	0.005	11.421	-0.242	-0.242	0.000	0.000	0.000	0.000
137	A	147	GLY	0	-0.054	-0.022	13.585	0.141	0.141	0.000	0.000	0.000	0.000

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