FMO DATABASE

FMODB ID: ZYLYN

Calculation Name: 1W94-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W94

Chain ID: A

ChEMBL ID:

UniProt ID: O26776

Base Structure: X-ray

Registration Date: 2023-03-13

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1565278.353013
FMO2-HF: Nuclear repulsion	1502400.283016
FMO2-HF: Total energy	-62878.069997
FMO2-MP2: Total energy	-63057.565327

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-52.689	-48.433	19.645	-10.328	-13.57	-0.032

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.006

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	2	LEU	0	-0.019	0.011	3.860	-0.175	1.811	-0.022	-1.101	-0.863	0.002
4	A	3	LEU	0	-0.014	0.000	7.341	-0.698	-0.698	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.004	-0.027	9.437	-0.435	-0.435	0.000	0.000	0.000	0.000
6	A	5	THR	0	-0.020	-0.016	13.244	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.044	-0.011	16.328	0.030	0.030	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.925	0.975	19.561	-0.522	-0.522	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.904	0.947	22.417	-0.493	-0.493	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.011	0.029	19.826	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.018	-0.026	22.079	0.012	0.012	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.089	0.034	21.801	0.093	0.093	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.942	1.000	20.731	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.001	-0.038	17.840	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.878	0.956	17.035	-0.674	-0.674	0.000	0.000	0.000	0.000
16	A	15	SER	0	0.014	-0.003	16.970	0.109	0.109	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.001	0.001	12.461	0.066	0.066	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.037	-0.002	12.795	0.043	0.043	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.024	-0.006	12.156	0.252	0.252	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.824	0.919	13.307	-0.201	-0.201	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.044	0.020	8.150	0.048	0.048	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.020	-0.029	8.201	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.913	0.951	8.016	-0.611	-0.611	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.014	0.010	8.379	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	24	MET	0	-0.006	0.016	3.016	-0.664	-0.158	0.089	-0.088	-0.506	0.000
26	A	25	GLY	0	0.024	0.019	5.052	0.150	0.258	-0.001	-0.003	-0.104	0.000
27	A	26	TRP	0	-0.071	-0.030	2.020	-8.783	-9.236	9.003	-3.410	-5.140	0.030
28	A	27	ARG	1	0.874	0.912	5.104	-6.192	-6.110	-0.001	-0.002	-0.078	0.000
29	A	28	TYR	0	0.005	-0.005	7.758	-0.533	-0.533	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.023	0.016	10.930	-0.206	-0.206	0.000	0.000	0.000	0.000
31	A	30	ASN	0	0.035	0.016	13.906	-0.222	-0.222	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.846	0.938	17.058	-1.077	-1.077	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.032	0.002	18.343	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.908	0.935	21.990	-0.597	-0.597	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.021	0.042	16.408	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.003	-0.031	20.708	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.034	-0.009	15.054	0.086	0.086	0.000	0.000	0.000	0.000
38	A	37	ARG	1	1.020	1.016	16.391	-0.456	-0.456	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.798	-0.873	17.149	0.880	0.880	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.022	-0.017	12.909	0.092	0.092	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.012	0.024	11.861	0.269	0.269	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.011	-0.001	12.685	0.114	0.114	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.849	-0.902	13.004	2.042	2.042	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.040	-0.029	8.852	0.205	0.205	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.853	0.928	8.592	-0.960	-0.960	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.078	0.041	6.612	-0.093	-0.093	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.004	0.003	4.908	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.016	-0.007	6.507	1.162	1.162	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.044	0.029	7.674	-0.667	-0.667	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.048	-0.033	9.614	0.120	0.120	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.033	0.023	11.994	-0.291	-0.291	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.022	-0.032	14.135	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.750	-0.827	17.751	0.456	0.456	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.951	0.974	20.866	-0.147	-0.147	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.048	0.023	24.059	0.019	0.019	0.000	0.000	0.000	0.000
56	A	55	GLY	0	0.047	0.030	25.008	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.006	0.011	21.938	0.024	0.024	0.000	0.000	0.000	0.000
58	A	57	PRO	0	-0.018	-0.001	16.495	0.005	0.005	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.011	-0.012	18.566	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.898	0.940	15.905	-0.278	-0.278	0.000	0.000	0.000	0.000
61	A	60	ILE	0	-0.028	-0.004	9.695	0.166	0.166	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.008	-0.010	12.749	-0.220	-0.220	0.000	0.000	0.000	0.000
63	A	62	PHE	0	-0.006	-0.012	6.238	0.279	0.279	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.027	-0.012	10.573	-0.310	-0.310	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.767	-0.892	9.138	0.908	0.908	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.847	-0.918	9.531	0.852	0.852	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.805	0.884	10.781	-0.349	-0.349	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.032	-0.019	13.473	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.005	0.008	14.429	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.854	-0.932	13.487	0.333	0.333	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.873	0.932	6.816	0.287	0.287	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.051	0.015	12.817	-0.243	-0.243	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.094	-0.040	12.988	0.237	0.237	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.063	0.036	9.791	-0.144	-0.144	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.080	-0.037	13.964	0.196	0.196	0.000	0.000	0.000	0.000
76	A	75	PHE	0	-0.010	0.002	14.926	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	76	ASN	0	0.046	0.026	17.177	0.126	0.126	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.032	0.003	16.745	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.001	-0.005	17.461	0.019	0.019	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.026	-0.029	17.172	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.853	-0.914	19.224	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	81	MET	0	0.026	0.000	20.793	0.057	0.057	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.974	0.995	21.839	0.109	0.109	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.825	0.900	18.077	-0.185	-0.185	0.000	0.000	0.000	0.000
85	A	84	PRO	0	0.033	0.018	15.169	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.861	-0.899	17.294	0.148	0.148	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.013	-0.007	11.162	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.029	-0.015	15.185	0.160	0.160	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.830	-0.883	9.933	-0.297	-0.297	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.831	0.884	5.316	0.150	0.150	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.030	0.029	7.830	-0.657	-0.657	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.044	-0.046	3.242	-1.209	-0.265	0.183	-0.273	-0.854	0.001
93	A	92	ARG	1	0.848	0.927	4.680	-0.124	-0.046	-0.001	-0.006	-0.071	0.000
94	A	93	VAL	0	-0.038	-0.034	7.488	0.474	0.474	0.000	0.000	0.000	0.000
95	A	94	SER	0	0.042	0.025	9.901	0.009	0.009	0.000	0.000	0.000	0.000
96	A	95	SER	0	0.025	0.004	13.267	0.120	0.120	0.000	0.000	0.000	0.000
97	A	96	CYS	0	-0.040	-0.009	7.632	-0.492	-0.492	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.036	0.034	13.564	0.091	0.091	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.036	0.018	16.977	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.025	0.017	18.092	0.097	0.097	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.045	-0.046	14.751	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.772	-0.892	12.427	-1.455	-1.455	0.000	0.000	0.000	0.000
103	A	102	GLY	0	-0.006	0.004	11.083	-0.359	-0.359	0.000	0.000	0.000	0.000
104	A	103	LEU	0	0.001	-0.005	10.539	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.004	0.001	6.259	-1.471	-1.471	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.073	-0.016	6.994	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.015	-0.016	4.607	1.632	1.816	-0.001	-0.026	-0.157	0.000
108	A	108	GLY	0	0.012	0.017	2.554	-6.224	-4.257	1.791	-1.526	-2.232	-0.012
109	A	109	LEU	0	-0.057	-0.021	1.862	-19.920	-21.247	8.606	-3.882	-3.396	-0.053
110	A	110	GLU	-1	-0.916	-0.957	4.501	-3.956	-3.775	-0.001	-0.011	-0.169	0.000
111	A	111	VAL	0	-0.014	-0.027	6.597	0.519	0.519	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.768	-0.846	10.273	-1.703	-1.703	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.928	-0.968	12.308	-1.228	-1.228	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.110	-0.068	15.010	0.235	0.235	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.029	-0.033	15.716	0.199	0.199	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.026	0.011	14.858	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.882	0.946	15.230	0.595	0.595	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.777	-0.904	12.267	-0.807	-0.807	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.025	0.024	10.013	-0.393	-0.393	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.035	-0.039	6.952	0.994	0.994	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.004	0.008	11.418	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.005	-0.009	10.941	0.108	0.108	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.847	0.919	15.399	0.712	0.712	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.072	0.025	19.076	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.900	-0.962	21.681	-0.377	-0.377	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.933	-0.961	23.697	-0.262	-0.262	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.979	-0.971	25.283	-0.161	-0.161	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.096	-0.057	20.461	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.004	0.006	19.814	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.005	-0.011	16.674	-0.106	-0.106	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.029	-0.006	17.276	0.076	0.076	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.006	0.009	9.118	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.814	-0.920	14.269	-0.338	-0.338	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.014	-0.004	10.623	-0.150	-0.150	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.023	0.001	13.550	0.234	0.234	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.767	-0.899	14.401	-0.462	-0.462	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.026	0.020	16.608	-0.102	-0.102	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.794	0.887	17.614	0.157	0.157	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.031	0.032	18.163	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.082	-0.055	19.208	0.015	0.015	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.039	0.008	18.686	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.008	0.004	15.673	0.091	0.091	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.028	0.023	17.786	0.091	0.091	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.080	-0.061	11.642	0.161	0.161	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.927	0.978	15.080	0.227	0.227	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.043	-0.025	10.055	0.190	0.190	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.001	0.016	14.713	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.006	-0.008	13.424	0.101	0.101	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.884	0.927	17.349	0.073	0.073	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.778	-0.884	18.346	-0.296	-0.296	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.024	-0.005	14.218	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.862	0.929	15.621	0.308	0.308	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.037	0.006	13.188	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.016	0.005	15.460	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)