FMO DATABASE

FMODB ID: 72M5K

Calculation Name: 4EMZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EMZ

Chain ID: B

ChEMBL ID:

UniProt ID: P35585

Base Structure: X-ray

Registration Date: 2023-06-22

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	138
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1340516.744085
FMO2-HF: Nuclear repulsion	1283751.469232
FMO2-HF: Total energy	-56765.274853
FMO2-MP2: Total energy	-56933.641468

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:5:TRP)

Summations of interaction energy for fragment #1(B:5:TRP)

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.
-19.275	-11.88	2.607	-3.447	-6.555	0.019

Interaction energy analysis for fragmet #1(B:5:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.012

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	7	LYS	1	0.983	0.980	3.892	-3.513	-1.642	0.027	-0.928	-0.970	0.008
4	B	8	SER	0	0.009	0.002	6.932	0.073	0.073	0.000	0.000	0.000	0.000
5	B	9	SER	0	0.035	0.015	3.436	-0.479	0.349	0.031	-0.357	-0.502	-0.001
6	B	10	VAL	0	-0.060	-0.054	3.527	-0.415	0.154	0.033	-0.199	-0.403	0.001
7	B	11	ILE	0	0.010	0.006	6.075	-0.465	-0.465	0.000	0.000	0.000	0.000
8	B	12	GLY	0	0.039	0.034	9.130	-0.266	-0.266	0.000	0.000	0.000	0.000
9	B	13	TRP	0	0.030	0.006	7.990	-0.248	-0.248	0.000	0.000	0.000	0.000
10	B	14	PRO	0	-0.024	-0.009	9.952	-0.202	-0.202	0.000	0.000	0.000	0.000
11	B	15	ALA	0	0.057	0.025	12.875	-0.133	-0.133	0.000	0.000	0.000	0.000
12	B	16	VAL	0	-0.017	-0.008	12.155	-0.108	-0.108	0.000	0.000	0.000	0.000
13	B	17	ARG	1	0.864	0.936	11.921	-1.019	-1.019	0.000	0.000	0.000	0.000
14	B	18	GLU	-1	-0.830	-0.902	14.934	0.337	0.337	0.000	0.000	0.000	0.000
15	B	19	ARG	1	0.949	0.980	16.395	-0.189	-0.189	0.000	0.000	0.000	0.000
16	B	20	MET	0	-0.018	0.010	14.902	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	21	ARG	1	0.890	0.914	18.393	-0.434	-0.434	0.000	0.000	0.000	0.000
18	B	22	ARG	1	0.902	0.974	20.425	-0.222	-0.222	0.000	0.000	0.000	0.000
19	B	23	ALA	0	0.010	0.014	23.455	-0.014	-0.014	0.000	0.000	0.000	0.000
20	B	59	GLU	-1	-0.895	-0.949	24.787	0.103	0.103	0.000	0.000	0.000	0.000
21	B	60	ALA	0	-0.058	-0.050	26.595	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	61	GLN	0	-0.015	-0.011	28.152	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	62	GLU	-1	-0.924	-0.956	24.764	0.061	0.061	0.000	0.000	0.000	0.000
24	B	63	GLU	-1	-1.017	-1.010	23.636	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	64	GLU	-1	-1.022	-1.005	26.297	-0.014	-0.014	0.000	0.000	0.000	0.000
26	B	65	GLU	-1	-0.967	-0.969	27.859	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	66	VAL	0	-0.059	-0.029	27.850	-0.011	-0.011	0.000	0.000	0.000	0.000
28	B	67	GLY	0	0.014	-0.004	27.036	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	68	PHE	0	-0.034	-0.021	22.580	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	69	PRO	0	0.017	0.014	21.011	-0.018	-0.018	0.000	0.000	0.000	0.000
31	B	70	VAL	0	0.011	0.002	18.193	-0.034	-0.034	0.000	0.000	0.000	0.000
32	B	71	THR	0	0.023	0.003	14.894	0.020	0.020	0.000	0.000	0.000	0.000
33	B	72	PRO	0	0.026	-0.007	17.728	-0.040	-0.040	0.000	0.000	0.000	0.000
34	B	73	GLN	0	-0.015	0.004	17.108	-0.013	-0.013	0.000	0.000	0.000	0.000
35	B	74	VAL	0	-0.034	-0.002	11.976	-0.041	-0.041	0.000	0.000	0.000	0.000
36	B	75	PRO	0	0.011	0.002	12.180	0.007	0.007	0.000	0.000	0.000	0.000
37	B	76	LEU	0	-0.005	0.031	12.487	-0.174	-0.174	0.000	0.000	0.000	0.000
38	B	77	ARG	1	0.802	0.896	7.315	1.789	1.789	0.000	0.000	0.000	0.000
39	B	78	PRO	0	0.081	0.034	12.958	-0.073	-0.073	0.000	0.000	0.000	0.000
40	B	79	MET	0	-0.004	0.023	7.288	-0.248	-0.248	0.000	0.000	0.000	0.000
41	B	80	THR	0	-0.020	-0.020	8.603	0.160	0.160	0.000	0.000	0.000	0.000
42	B	81	TYR	0	-0.020	-0.021	9.124	-0.243	-0.243	0.000	0.000	0.000	0.000
43	B	82	LYS	1	0.969	0.978	7.230	1.179	1.179	0.000	0.000	0.000	0.000
44	B	83	ALA	0	0.081	0.052	4.734	0.040	0.151	-0.001	-0.005	-0.105	0.000
45	B	84	ALA	0	0.009	0.013	5.700	-0.191	-0.191	0.000	0.000	0.000	0.000
46	B	85	VAL	0	0.068	0.053	8.485	0.235	0.235	0.000	0.000	0.000	0.000
47	B	86	ASP	-1	-0.920	-0.960	3.575	-1.691	-0.726	0.070	-0.173	-0.861	0.001
48	B	87	LEU	0	-0.034	-0.015	4.339	0.088	0.521	-0.001	-0.038	-0.395	0.000
49	B	88	SER	0	-0.016	-0.029	5.114	0.822	0.890	-0.001	-0.003	-0.064	0.000
50	B	89	HIS	0	0.004	-0.012	6.061	0.226	0.226	0.000	0.000	0.000	0.000
51	B	90	PHE	0	-0.009	-0.003	2.389	-2.819	-1.086	2.436	-1.392	-2.777	0.007
52	B	91	LEU	0	-0.004	-0.020	5.020	0.299	0.323	-0.001	-0.009	-0.014	0.000
53	B	92	LYS	1	0.796	0.910	8.323	-0.564	-0.564	0.000	0.000	0.000	0.000
54	B	93	GLU	-1	-0.826	-0.904	6.095	0.666	0.666	0.000	0.000	0.000	0.000
55	B	94	LYS	1	0.864	0.944	3.386	-8.127	-7.514	0.015	-0.305	-0.323	0.003
56	B	95	GLY	0	0.063	0.049	8.721	-0.210	-0.210	0.000	0.000	0.000	0.000
57	B	96	GLY	0	-0.012	-0.020	12.038	0.082	0.082	0.000	0.000	0.000	0.000
58	B	97	LEU	0	-0.006	0.002	12.940	-0.037	-0.037	0.000	0.000	0.000	0.000
59	B	98	GLU	-1	-0.741	-0.860	14.599	0.119	0.119	0.000	0.000	0.000	0.000
60	B	99	GLY	0	-0.001	0.007	16.445	0.026	0.026	0.000	0.000	0.000	0.000
61	B	100	LEU	0	-0.052	-0.003	17.747	-0.014	-0.014	0.000	0.000	0.000	0.000
62	B	101	ILE	0	0.046	0.014	20.107	-0.029	-0.029	0.000	0.000	0.000	0.000
63	B	102	HIS	1	0.864	0.937	18.625	0.052	0.052	0.000	0.000	0.000	0.000
64	B	103	SER	0	-0.010	-0.015	21.808	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	104	GLN	0	-0.011	-0.014	20.051	0.017	0.017	0.000	0.000	0.000	0.000
66	B	105	ARG	1	1.040	1.022	20.851	-0.040	-0.040	0.000	0.000	0.000	0.000
67	B	106	ARG	1	0.790	0.887	18.881	-0.116	-0.116	0.000	0.000	0.000	0.000
68	B	107	GLN	0	0.012	-0.008	16.456	0.063	0.063	0.000	0.000	0.000	0.000
69	B	108	ASP	-1	-0.793	-0.895	16.128	-0.138	-0.138	0.000	0.000	0.000	0.000
70	B	109	ILE	0	-0.034	-0.011	15.819	-0.021	-0.021	0.000	0.000	0.000	0.000
71	B	110	LEU	0	-0.031	-0.012	10.123	0.031	0.031	0.000	0.000	0.000	0.000
72	B	111	ASP	-1	-0.771	-0.890	11.935	-0.461	-0.461	0.000	0.000	0.000	0.000
73	B	112	LEU	0	0.036	0.015	13.181	-0.108	-0.108	0.000	0.000	0.000	0.000
74	B	113	TRP	0	-0.021	0.003	7.071	-0.032	-0.032	0.000	0.000	0.000	0.000
75	B	114	ILE	0	-0.018	-0.004	7.437	-0.057	-0.057	0.000	0.000	0.000	0.000
76	B	115	TYR	0	0.022	0.013	9.705	-0.223	-0.223	0.000	0.000	0.000	0.000
77	B	116	HIS	0	0.033	0.008	12.062	-0.079	-0.079	0.000	0.000	0.000	0.000
78	B	117	THR	0	-0.103	-0.061	8.836	0.071	0.071	0.000	0.000	0.000	0.000
79	B	118	GLN	0	-0.075	-0.042	4.205	-2.120	-1.940	-0.001	-0.038	-0.141	0.000
80	B	119	GLY	0	0.043	0.036	7.675	-0.263	-0.263	0.000	0.000	0.000	0.000
81	B	120	TYR	0	-0.035	-0.025	5.084	0.345	0.345	0.000	0.000	0.000	0.000
82	B	121	PHE	0	0.035	0.012	11.012	0.115	0.115	0.000	0.000	0.000	0.000
83	B	122	PRO	0	0.024	-0.003	14.209	-0.065	-0.065	0.000	0.000	0.000	0.000
84	B	123	ASP	-1	-0.911	-0.952	15.852	-0.470	-0.470	0.000	0.000	0.000	0.000
85	B	124	TRP	0	-0.007	-0.007	10.448	-0.072	-0.072	0.000	0.000	0.000	0.000
86	B	125	GLN	0	0.004	0.021	13.618	0.101	0.101	0.000	0.000	0.000	0.000
87	B	126	ASN	0	0.040	0.026	15.678	0.079	0.079	0.000	0.000	0.000	0.000
88	B	127	TYR	0	-0.037	-0.035	16.055	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	128	THR	0	-0.009	0.000	21.210	0.003	0.003	0.000	0.000	0.000	0.000
90	B	129	PRO	0	-0.006	-0.012	24.732	0.012	0.012	0.000	0.000	0.000	0.000
91	B	130	GLY	0	-0.011	0.014	27.749	0.000	0.000	0.000	0.000	0.000	0.000
92	B	131	PRO	0	-0.038	-0.024	29.661	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	132	GLY	0	0.047	0.013	29.598	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	133	VAL	0	-0.028	-0.028	24.491	0.000	0.000	0.000	0.000	0.000	0.000
95	B	134	ARG	1	0.777	0.890	22.602	0.046	0.046	0.000	0.000	0.000	0.000
96	B	135	TYR	0	0.062	0.019	20.917	0.005	0.005	0.000	0.000	0.000	0.000
97	B	136	PRO	0	0.016	0.010	16.348	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	137	LEU	0	0.008	-0.005	18.515	0.007	0.007	0.000	0.000	0.000	0.000
99	B	138	THR	0	-0.033	-0.035	12.516	-0.036	-0.036	0.000	0.000	0.000	0.000
100	B	139	PHE	0	-0.002	-0.006	15.184	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	140	GLY	0	0.050	0.008	12.498	-0.104	-0.104	0.000	0.000	0.000	0.000
102	B	141	TRP	0	-0.014	-0.007	8.859	-0.038	-0.038	0.000	0.000	0.000	0.000
103	B	142	CYS	0	-0.066	-0.036	11.755	0.095	0.095	0.000	0.000	0.000	0.000
104	B	143	TYR	0	-0.015	-0.012	10.823	0.108	0.108	0.000	0.000	0.000	0.000
105	B	144	LYS	1	0.899	0.942	15.300	-0.049	-0.049	0.000	0.000	0.000	0.000
106	B	145	LEU	0	-0.031	-0.006	18.871	0.034	0.034	0.000	0.000	0.000	0.000
107	B	146	VAL	0	-0.006	-0.014	21.473	-0.014	-0.014	0.000	0.000	0.000	0.000
108	B	147	PRO	0	0.005	0.009	24.512	0.011	0.011	0.000	0.000	0.000	0.000
109	B	148	VAL	0	-0.013	0.004	26.680	0.005	0.005	0.000	0.000	0.000	0.000
110	B	149	GLU	-1	-0.926	-0.958	29.246	0.038	0.038	0.000	0.000	0.000	0.000
111	B	150	PRO	0	-0.039	-0.012	31.605	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	178	ARG	1	0.983	0.988	31.325	0.016	0.016	0.000	0.000	0.000	0.000
113	B	179	GLU	-1	-0.782	-0.875	29.837	-0.018	-0.018	0.000	0.000	0.000	0.000
114	B	180	VAL	0	0.003	-0.002	27.355	-0.007	-0.007	0.000	0.000	0.000	0.000
115	B	181	LEU	0	-0.006	-0.003	24.248	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	182	GLU	-1	-0.832	-0.895	22.167	0.110	0.110	0.000	0.000	0.000	0.000
117	B	183	TRP	0	0.013	-0.009	15.529	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	184	ARG	1	0.775	0.848	18.658	-0.112	-0.112	0.000	0.000	0.000	0.000
119	B	185	PHE	0	0.006	-0.005	10.991	-0.038	-0.038	0.000	0.000	0.000	0.000
120	B	186	ASP	-1	-0.790	-0.874	15.699	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	187	SER	0	0.062	0.020	13.917	-0.030	-0.030	0.000	0.000	0.000	0.000
122	B	188	ARG	1	0.871	0.910	15.625	-0.024	-0.024	0.000	0.000	0.000	0.000
123	B	189	LEU	0	0.016	0.022	16.261	-0.017	-0.017	0.000	0.000	0.000	0.000
124	B	190	ALA	0	-0.014	0.000	13.840	-0.056	-0.056	0.000	0.000	0.000	0.000
125	B	191	PHE	0	-0.039	-0.021	15.343	-0.025	-0.025	0.000	0.000	0.000	0.000
126	B	192	HIS	0	-0.041	-0.024	19.238	0.009	0.009	0.000	0.000	0.000	0.000
127	B	193	HIS	0	-0.022	0.003	19.923	0.015	0.015	0.000	0.000	0.000	0.000
128	B	194	VAL	0	0.053	0.029	21.310	0.001	0.001	0.000	0.000	0.000	0.000
129	B	195	ALA	0	0.016	0.005	21.927	0.011	0.011	0.000	0.000	0.000	0.000
130	B	196	ARG	1	0.808	0.915	22.820	0.213	0.213	0.000	0.000	0.000	0.000
131	B	197	GLU	-1	-0.839	-0.917	24.758	-0.117	-0.117	0.000	0.000	0.000	0.000
132	B	198	LEU	0	-0.012	-0.017	26.764	0.009	0.009	0.000	0.000	0.000	0.000
133	B	199	HIS	1	0.817	0.896	26.838	0.132	0.132	0.000	0.000	0.000	0.000
134	B	200	PRO	0	0.025	0.026	27.132	-0.019	-0.019	0.000	0.000	0.000	0.000
135	B	201	GLU	-1	-0.805	-0.899	28.395	-0.147	-0.147	0.000	0.000	0.000	0.000
136	B	202	TYR	0	0.009	0.001	24.794	0.001	0.001	0.000	0.000	0.000	0.000
137	B	203	PHE	0	-0.031	0.007	20.433	-0.018	-0.018	0.000	0.000	0.000	0.000
138	B	204	LYS	1	0.935	0.974	25.257	0.169	0.169	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:TRP)