FMO DATABASE

FMODB ID: 523NZ

Calculation Name: 2Z5C-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z5C

Chain ID: B

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	111
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-935403.686179
FMO2-HF: Nuclear repulsion	890314.506674
FMO2-HF: Total energy	-45089.179505
FMO2-MP2: Total energy	-45219.745173

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(B:2:ILE)

Summations of interaction energy for fragment #1(B:2:ILE)

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.
-8.466	-0.978	2.85	-3.735	-6.601	-0.02

Interaction energy analysis for fragmet #1(B:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.009

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	B	4	TYR	0	-0.004	0.011	2.532	-3.525	-0.072	2.017	-1.996	-3.474	-0.011
4	B	5	GLU	-1	-0.859	-0.920	5.924	0.368	0.368	0.000	0.000	0.000	0.000
5	B	6	PHE	0	0.021	0.002	9.787	-0.022	-0.022	0.000	0.000	0.000	0.000
6	B	7	GLN	0	0.007	0.009	13.296	0.030	0.030	0.000	0.000	0.000	0.000
7	B	8	THR	0	-0.012	0.003	16.979	-0.004	-0.004	0.000	0.000	0.000	0.000
8	B	9	HIS	0	0.007	0.011	20.242	0.001	0.001	0.000	0.000	0.000	0.000
9	B	25	LYS	1	0.943	0.962	26.818	-0.003	-0.003	0.000	0.000	0.000	0.000
10	B	26	GLU	-1	-0.886	-0.944	20.845	0.050	0.050	0.000	0.000	0.000	0.000
11	B	27	LEU	0	-0.010	-0.002	18.628	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	28	TYR	0	-0.045	-0.054	12.425	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	29	VAL	0	-0.022	-0.017	12.331	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	30	GLN	0	0.054	0.018	6.982	-0.123	-0.123	0.000	0.000	0.000	0.000
15	B	31	ALA	0	-0.022	-0.009	7.434	0.033	0.033	0.000	0.000	0.000	0.000
16	B	32	THR	0	0.008	0.011	3.318	-0.261	0.164	0.017	-0.141	-0.300	0.000
17	B	33	HIS	0	-0.037	-0.022	2.348	-0.655	1.073	0.680	-0.632	-1.775	0.000
18	B	34	PHE	0	-0.006	-0.007	2.952	-3.785	-1.903	0.136	-0.966	-1.052	-0.009
19	B	35	ASN	0	-0.004	-0.012	5.705	-0.031	-0.031	0.000	0.000	0.000	0.000
20	B	36	ASN	0	-0.002	0.002	7.755	0.029	0.029	0.000	0.000	0.000	0.000
21	B	37	THR	0	-0.066	-0.048	9.096	0.180	0.180	0.000	0.000	0.000	0.000
22	B	38	ILE	0	0.014	0.018	6.840	-0.267	-0.267	0.000	0.000	0.000	0.000
23	B	39	LEU	0	-0.004	0.006	7.599	0.238	0.238	0.000	0.000	0.000	0.000
24	B	40	LEU	0	-0.014	-0.007	8.571	-0.070	-0.070	0.000	0.000	0.000	0.000
25	B	41	GLN	0	0.029	0.008	10.672	0.060	0.060	0.000	0.000	0.000	0.000
26	B	42	ILE	0	0.001	-0.017	13.535	-0.036	-0.036	0.000	0.000	0.000	0.000
27	B	43	ARG	1	0.864	0.922	15.232	-0.156	-0.156	0.000	0.000	0.000	0.000
28	B	44	LEU	0	0.015	0.000	19.006	-0.018	-0.018	0.000	0.000	0.000	0.000
29	B	45	ASN	0	-0.008	-0.006	22.355	0.002	0.002	0.000	0.000	0.000	0.000
30	B	46	GLY	0	0.039	0.027	20.142	0.012	0.012	0.000	0.000	0.000	0.000
31	B	47	GLU	-1	-0.880	-0.923	20.313	0.061	0.061	0.000	0.000	0.000	0.000
32	B	48	MET	0	-0.050	-0.040	15.042	-0.021	-0.021	0.000	0.000	0.000	0.000
33	B	49	ASP	-1	-0.815	-0.847	20.332	0.019	0.019	0.000	0.000	0.000	0.000
34	B	50	SER	0	0.026	0.018	21.272	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	51	THR	0	-0.063	-0.037	16.622	0.009	0.009	0.000	0.000	0.000	0.000
36	B	52	TYR	0	-0.017	-0.008	18.092	0.010	0.010	0.000	0.000	0.000	0.000
37	B	53	GLU	-1	-0.823	-0.895	16.407	-0.171	-0.171	0.000	0.000	0.000	0.000
38	B	54	VAL	0	-0.004	-0.009	16.723	0.026	0.026	0.000	0.000	0.000	0.000
39	B	55	SER	0	0.003	0.011	17.020	-0.039	-0.039	0.000	0.000	0.000	0.000
40	B	56	SER	0	0.035	-0.002	17.603	0.011	0.011	0.000	0.000	0.000	0.000
41	B	57	LYS	1	0.857	0.919	19.964	0.161	0.161	0.000	0.000	0.000	0.000
42	B	58	GLY	0	-0.014	-0.008	20.104	0.015	0.015	0.000	0.000	0.000	0.000
43	B	59	LEU	0	0.015	-0.004	20.661	-0.018	-0.018	0.000	0.000	0.000	0.000
44	B	60	ASN	0	0.012	0.004	23.501	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	61	HIS	0	0.063	0.032	24.187	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	62	LEU	0	-0.101	-0.054	19.580	-0.020	-0.020	0.000	0.000	0.000	0.000
47	B	63	SER	0	0.038	0.026	21.953	-0.018	-0.018	0.000	0.000	0.000	0.000
48	B	64	ASP	-1	-0.913	-0.954	24.695	-0.149	-0.149	0.000	0.000	0.000	0.000
49	B	95	TYR	0	-0.078	-0.064	17.739	-0.017	-0.017	0.000	0.000	0.000	0.000
50	B	96	GLN	0	0.004	-0.002	21.708	0.018	0.018	0.000	0.000	0.000	0.000
51	B	97	VAL	0	-0.001	0.011	21.489	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	98	VAL	0	-0.009	-0.005	21.143	0.017	0.017	0.000	0.000	0.000	0.000
53	B	99	THR	0	0.016	-0.005	21.154	-0.013	-0.013	0.000	0.000	0.000	0.000
54	B	100	LYS	1	0.766	0.884	18.460	0.111	0.111	0.000	0.000	0.000	0.000
55	B	101	LEU	0	0.027	0.010	21.734	0.015	0.015	0.000	0.000	0.000	0.000
56	B	102	GLY	0	0.066	0.040	22.900	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	103	ASP	-1	-0.826	-0.904	25.594	-0.038	-0.038	0.000	0.000	0.000	0.000
58	B	104	SER	0	-0.006	-0.019	26.720	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	105	ALA	0	-0.055	-0.019	28.450	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	106	ASP	-1	-0.823	-0.913	29.055	-0.061	-0.061	0.000	0.000	0.000	0.000
61	B	107	PRO	0	-0.012	-0.011	29.289	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	108	LYS	1	0.837	0.900	28.029	0.046	0.046	0.000	0.000	0.000	0.000
63	B	109	VAL	0	0.030	0.028	23.718	-0.014	-0.014	0.000	0.000	0.000	0.000
64	B	110	PRO	0	0.023	0.006	23.876	-0.017	-0.017	0.000	0.000	0.000	0.000
65	B	111	VAL	0	0.024	0.021	23.939	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	112	VAL	0	-0.002	-0.004	21.126	-0.018	-0.018	0.000	0.000	0.000	0.000
67	B	113	CYS	0	-0.046	-0.024	19.633	-0.023	-0.023	0.000	0.000	0.000	0.000
68	B	114	VAL	0	0.040	0.017	19.089	-0.036	-0.036	0.000	0.000	0.000	0.000
69	B	115	GLN	0	-0.029	-0.009	20.338	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	116	ILE	0	-0.004	0.002	15.449	-0.022	-0.022	0.000	0.000	0.000	0.000
71	B	117	ALA	0	0.002	-0.003	15.724	-0.054	-0.054	0.000	0.000	0.000	0.000
72	B	118	GLU	-1	-0.759	-0.835	16.228	-0.307	-0.307	0.000	0.000	0.000	0.000
73	B	119	LEU	0	-0.048	-0.011	14.889	-0.011	-0.011	0.000	0.000	0.000	0.000
74	B	120	TYR	0	0.037	0.005	8.814	-0.013	-0.013	0.000	0.000	0.000	0.000
75	B	121	ARG	1	0.869	0.914	13.811	0.335	0.335	0.000	0.000	0.000	0.000
76	B	122	ARG	1	0.805	0.879	15.264	0.266	0.266	0.000	0.000	0.000	0.000
77	B	123	VAL	0	-0.049	-0.021	15.733	0.040	0.040	0.000	0.000	0.000	0.000
78	B	124	ILE	0	-0.040	-0.003	9.988	0.013	0.013	0.000	0.000	0.000	0.000
79	B	125	LEU	0	-0.004	0.009	9.401	-0.083	-0.083	0.000	0.000	0.000	0.000
80	B	126	PRO	0	-0.014	0.007	8.851	0.088	0.088	0.000	0.000	0.000	0.000
81	B	138	GLN	0	0.062	0.039	15.590	0.007	0.007	0.000	0.000	0.000	0.000
82	B	139	PHE	0	-0.004	-0.008	11.958	-0.052	-0.052	0.000	0.000	0.000	0.000
83	B	140	SER	0	0.014	0.008	13.166	0.097	0.097	0.000	0.000	0.000	0.000
84	B	141	LEU	0	0.013	0.037	11.290	-0.116	-0.116	0.000	0.000	0.000	0.000
85	B	142	LEU	0	0.031	0.014	11.942	0.086	0.086	0.000	0.000	0.000	0.000
86	B	143	ILE	0	0.010	-0.003	12.697	-0.051	-0.051	0.000	0.000	0.000	0.000
87	B	144	SER	0	-0.010	-0.014	14.702	0.033	0.033	0.000	0.000	0.000	0.000
88	B	145	MET	0	0.016	-0.009	16.219	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	146	SER	0	-0.028	-0.011	18.968	0.017	0.017	0.000	0.000	0.000	0.000
90	B	147	SER	0	-0.012	-0.042	22.450	-0.014	-0.014	0.000	0.000	0.000	0.000
91	B	148	LYS	1	0.803	0.890	25.216	-0.033	-0.033	0.000	0.000	0.000	0.000
92	B	149	ILE	0	-0.022	0.011	21.201	0.000	0.000	0.000	0.000	0.000	0.000
93	B	150	TRP	0	0.013	0.009	22.187	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	161	ASN	0	0.077	0.034	29.720	0.000	0.000	0.000	0.000	0.000	0.000
95	B	162	ASP	-1	-0.812	-0.930	28.565	-0.064	-0.064	0.000	0.000	0.000	0.000
96	B	163	PHE	0	0.069	0.049	27.385	-0.008	-0.008	0.000	0.000	0.000	0.000
97	B	164	GLY	0	0.000	-0.011	26.645	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	165	LYS	1	0.803	0.911	24.748	0.051	0.051	0.000	0.000	0.000	0.000
99	B	166	LEU	0	0.049	0.025	21.826	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	167	VAL	0	-0.003	0.002	21.764	-0.018	-0.018	0.000	0.000	0.000	0.000
101	B	168	PHE	0	-0.007	0.002	21.576	-0.017	-0.017	0.000	0.000	0.000	0.000
102	B	169	VAL	0	0.044	0.026	18.176	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	170	LEU	0	0.008	-0.008	17.363	-0.027	-0.027	0.000	0.000	0.000	0.000
104	B	171	LYS	1	0.801	0.885	16.728	0.117	0.117	0.000	0.000	0.000	0.000
105	B	172	CYS	0	-0.032	-0.013	16.345	-0.011	-0.011	0.000	0.000	0.000	0.000
106	B	173	ILE	0	0.007	0.001	12.112	-0.021	-0.021	0.000	0.000	0.000	0.000
107	B	174	LYS	1	0.919	0.954	11.795	0.274	0.274	0.000	0.000	0.000	0.000
108	B	175	ASP	-1	-0.822	-0.882	12.863	-0.205	-0.205	0.000	0.000	0.000	0.000
109	B	176	MET	0	-0.071	-0.005	9.193	0.040	0.040	0.000	0.000	0.000	0.000
110	B	177	TYR	0	-0.055	-0.035	8.115	-0.099	-0.099	0.000	0.000	0.000	0.000
111	B	178	ALA	0	0.011	0.024	6.370	-0.445	-0.445	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ILE)