FMO DATABASE

FMODB ID: ZYMZN

Calculation Name: 1WRJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WRJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q973C7

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	OptH
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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1508520.444882
FMO2-HF: Nuclear repulsion	1448197.827065
FMO2-HF: Total energy	-60322.617817
FMO2-MP2: Total energy	-60498.699433

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.
-15.913	-16.396	23.706	-8.992	-14.232	-0.077

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 : -0.044 / q_NPA : -0.030

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	0.008	0.022	2.478	-0.610	1.792	1.704	-1.325	-2.781	-0.003
4	A	4	TYR	0	0.018	-0.024	4.103	-0.300	-0.242	0.000	0.001	-0.059	0.000
5	A	5	GLY	0	0.064	0.021	7.627	0.118	0.118	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.072	-0.045	10.001	0.005	0.005	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.033	-0.061	13.799	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.945	0.958	16.134	0.166	0.166	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.028	0.009	19.921	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.032	0.004	21.775	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.045	-0.024	23.980	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.011	0.020	23.585	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.039	-0.004	19.083	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.014	0.002	15.068	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.006	0.001	11.996	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.027	-0.010	9.333	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.044	0.011	7.087	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.933	0.992	3.596	2.035	2.415	0.012	-0.060	-0.332	0.000
19	A	19	ASN	0	0.056	0.027	2.478	-1.721	-0.369	1.524	-0.975	-1.902	0.000
20	A	20	GLU	-1	-0.870	-0.954	1.848	-18.252	-23.965	20.442	-6.404	-8.325	-0.072
21	A	21	LYS	1	0.848	0.936	3.773	3.624	3.964	0.014	-0.010	-0.344	0.000
22	A	22	GLY	0	0.021	-0.001	5.978	0.660	0.660	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.002	-0.014	6.338	-0.626	-0.626	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.044	-0.032	7.230	0.148	0.148	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.049	-0.029	9.898	0.276	0.276	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.008	0.004	11.232	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.770	-0.862	14.011	-0.334	-0.334	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.021	0.000	16.997	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.097	-0.076	15.731	0.056	0.056	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.933	-0.941	17.264	-0.284	-0.284	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.026	0.024	11.406	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.894	-0.936	10.485	-0.155	-0.155	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.979	0.960	10.916	0.018	0.018	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.041	-0.004	10.479	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.011	-0.009	6.515	0.206	0.206	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.051	-0.008	7.126	-0.376	-0.376	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.842	-0.927	6.769	0.283	0.283	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.043	0.001	7.536	-0.294	-0.294	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.876	-0.903	9.099	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.091	-0.039	4.124	-0.620	0.078	0.010	-0.219	-0.489	-0.002
41	A	42	PHE	0	-0.086	-0.062	5.804	-0.270	-0.270	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.050	0.032	9.038	0.041	0.041	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.863	-0.930	11.866	-0.287	-0.287	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.124	-0.086	11.371	0.013	0.013	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.031	-0.009	11.766	0.017	0.017	0.000	0.000	0.000	0.000
46	A	47	TYR	0	0.064	0.055	14.806	0.043	0.043	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.815	0.923	14.148	0.529	0.529	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.039	-0.017	15.467	0.021	0.021	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.800	-0.850	18.682	-0.227	-0.227	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.027	-0.010	21.096	0.021	0.021	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.071	-0.070	21.262	0.011	0.011	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.029	-0.033	19.666	0.012	0.012	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.902	-0.931	24.430	-0.145	-0.145	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.020	-0.005	26.699	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.818	0.912	25.838	0.162	0.162	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.938	0.964	25.573	0.157	0.157	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.012	-0.011	20.288	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.874	-0.900	19.635	-0.385	-0.385	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.013	-0.022	17.644	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.080	-0.059	16.156	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.744	-0.884	11.234	-0.700	-0.700	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.003	-0.001	9.408	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.005	-0.003	9.993	-0.159	-0.159	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.838	-0.886	7.772	-1.813	-1.813	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.020	-0.050	10.465	0.124	0.124	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.966	0.995	9.398	0.793	0.793	0.000	0.000	0.000	0.000
67	A	68	PRO	0	-0.009	-0.003	11.162	0.143	0.143	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.045	-0.004	13.877	0.115	0.115	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.021	0.019	17.230	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.846	-0.945	20.174	-0.254	-0.254	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.004	-0.001	22.045	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.953	0.957	20.520	0.298	0.298	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.032	0.044	17.251	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.905	0.956	20.417	0.223	0.223	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.001	0.002	23.618	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.004	-0.017	17.984	0.011	0.011	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.959	0.975	17.454	0.492	0.492	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.926	-0.953	21.050	-0.229	-0.229	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.008	-0.014	22.525	0.016	0.016	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.065	-0.019	15.357	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.892	0.955	21.194	0.261	0.261	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.074	-0.007	24.306	0.023	0.023	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.952	0.976	24.870	0.174	0.174	0.000	0.000	0.000	0.000
84	A	85	TRP	0	0.046	0.026	24.419	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.037	0.012	26.341	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.959	-0.978	28.762	-0.185	-0.185	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.025	0.012	29.147	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.902	0.944	29.869	0.187	0.187	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.050	0.037	31.388	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.046	0.001	28.959	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.890	0.956	32.341	0.124	0.124	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.068	0.040	33.444	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.040	0.026	27.547	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.039	-0.047	30.612	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.816	-0.920	32.206	-0.136	-0.136	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.023	0.009	30.338	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.079	-0.043	27.058	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.912	0.966	30.199	0.157	0.157	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.006	0.018	30.140	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.013	0.010	33.336	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.083	0.013	32.804	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.986	0.986	32.291	0.114	0.114	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.001	0.012	30.384	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.054	0.029	27.553	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.018	0.013	27.356	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.037	-0.021	27.625	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.038	0.006	24.576	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.038	0.002	23.144	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.104	-0.051	23.171	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.907	0.945	19.618	0.334	0.334	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.012	-0.006	17.841	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.008	-0.009	14.673	0.011	0.011	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.040	0.012	12.690	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.012	-0.014	15.248	0.047	0.047	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.005	0.014	17.208	0.043	0.043	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.032	0.026	12.149	0.037	0.037	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.029	0.000	15.835	0.035	0.035	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.025	0.016	18.586	0.012	0.012	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.044	-0.012	21.801	0.030	0.030	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.001	-0.013	22.466	0.013	0.013	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.817	0.894	22.841	0.311	0.311	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.026	-0.003	26.302	0.016	0.016	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.022	0.025	28.962	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.053	-0.037	32.265	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.930	-0.976	35.364	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.975	0.991	38.692	0.115	0.115	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.042	-0.022	37.130	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.146	0.067	33.004	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.003	0.015	32.454	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.002	-0.002	30.633	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.052	-0.003	22.375	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.029	0.023	21.519	0.022	0.022	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.868	0.920	20.078	0.316	0.316	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.036	0.023	25.182	0.013	0.013	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.002	-0.019	28.680	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.899	-0.945	31.299	-0.141	-0.141	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.042	0.030	23.702	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.793	0.888	27.459	0.207	0.207	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.878	0.925	28.444	0.142	0.142	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.901	0.965	29.051	0.157	0.157	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.012	0.001	23.792	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.021	-0.019	27.365	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.823	-0.903	29.933	-0.140	-0.140	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.011	0.002	25.384	0.007	0.007	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.801	-0.846	25.168	-0.265	-0.265	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.012	0.001	29.296	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.092	-0.033	30.149	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.929	-0.955	34.035	-0.113	-0.113	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.046	-0.030	34.998	0.001	0.001	0.000	0.000	0.000	0.000

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