FMO DATABASE

FMODB ID: Z6ZMN

Calculation Name: 1EEQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EEQ

Chain ID: B

ChEMBL ID:

UniProt ID: P06312

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-887034.342385
FMO2-HF: Nuclear repulsion	843525.000794
FMO2-HF: Total energy	-43509.341591
FMO2-MP2: Total energy	-43637.439252

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:301:ASP)

Summations of interaction energy for fragment #1(B:301:ASP)

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.
-19.767	-13.78	2.647	-3.358	-5.272	0.031

Interaction energy analysis for fragmet #1(B:301:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.912 / q_NPA : -0.962

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	303	VAL	0	0.006	0.004	3.792	-1.604	0.583	-0.016	-0.986	-1.185	0.007
4	B	304	LEU	0	0.005	-0.005	5.709	-2.916	-2.916	0.000	0.000	0.000	0.000
5	B	305	THR	0	-0.055	-0.037	9.225	0.042	0.042	0.000	0.000	0.000	0.000
6	B	306	GLN	0	0.003	-0.022	12.170	0.278	0.278	0.000	0.000	0.000	0.000
7	B	307	SER	0	0.009	0.032	15.515	-0.369	-0.369	0.000	0.000	0.000	0.000
8	B	308	PRO	0	0.025	0.009	18.933	-0.172	-0.172	0.000	0.000	0.000	0.000
9	B	309	ASP	-1	-0.801	-0.904	17.984	15.907	15.907	0.000	0.000	0.000	0.000
10	B	310	SER	0	-0.061	-0.035	20.291	-0.136	-0.136	0.000	0.000	0.000	0.000
11	B	311	LEU	0	-0.012	-0.003	23.687	-0.155	-0.155	0.000	0.000	0.000	0.000
12	B	312	ALA	0	0.021	0.016	26.793	-0.028	-0.028	0.000	0.000	0.000	0.000
13	B	313	VAL	0	0.005	-0.004	29.358	-0.108	-0.108	0.000	0.000	0.000	0.000
14	B	314	SER	0	0.006	0.003	32.106	-0.102	-0.102	0.000	0.000	0.000	0.000
15	B	315	LEU	0	0.007	-0.007	35.090	0.127	0.127	0.000	0.000	0.000	0.000
16	B	316	GLY	0	-0.004	-0.002	36.166	-0.185	-0.185	0.000	0.000	0.000	0.000
17	B	317	GLU	-1	-0.924	-0.950	34.438	8.243	8.243	0.000	0.000	0.000	0.000
18	B	318	ARG	1	0.886	0.937	28.786	-9.937	-9.937	0.000	0.000	0.000	0.000
19	B	319	ALA	0	-0.015	0.003	27.381	0.032	0.032	0.000	0.000	0.000	0.000
20	B	320	THR	0	-0.022	-0.025	24.184	-0.118	-0.118	0.000	0.000	0.000	0.000
21	B	321	ILE	0	0.002	0.013	19.270	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	322	ASN	0	-0.034	-0.024	17.950	0.605	0.605	0.000	0.000	0.000	0.000
23	B	323	CYS	0	-0.041	0.010	13.507	0.552	0.552	0.000	0.000	0.000	0.000
24	B	324	LYS	1	0.998	1.013	12.852	-19.384	-19.384	0.000	0.000	0.000	0.000
25	B	325	SER	0	0.013	-0.021	9.015	0.454	0.454	0.000	0.000	0.000	0.000
26	B	326	SER	0	-0.044	-0.019	5.417	-0.982	-0.982	0.000	0.000	0.000	0.000
27	B	327	GLN	0	0.038	0.018	3.696	-5.271	-4.666	0.018	-0.255	-0.368	0.002
28	B	327	SER	0	0.018	0.011	8.628	-0.600	-0.600	0.000	0.000	0.000	0.000
29	B	327	VAL	0	0.025	0.017	8.659	1.520	1.520	0.000	0.000	0.000	0.000
30	B	327	LEU	0	-0.042	-0.011	11.130	-1.021	-1.021	0.000	0.000	0.000	0.000
31	B	327	ASP	-1	-0.756	-0.834	14.426	18.254	18.254	0.000	0.000	0.000	0.000
32	B	327	SER	0	0.031	-0.012	15.468	-0.691	-0.691	0.000	0.000	0.000	0.000
33	B	327	SER	0	-0.100	-0.062	17.843	-1.013	-1.013	0.000	0.000	0.000	0.000
34	B	328	ASN	0	-0.044	-0.062	17.503	-0.528	-0.528	0.000	0.000	0.000	0.000
35	B	329	SER	0	-0.027	-0.002	19.754	-0.545	-0.545	0.000	0.000	0.000	0.000
36	B	330	LYS	1	0.873	0.972	17.701	-16.158	-16.158	0.000	0.000	0.000	0.000
37	B	331	ASN	0	0.055	0.016	15.199	1.580	1.580	0.000	0.000	0.000	0.000
38	B	332	TYR	0	-0.076	-0.032	11.920	-1.130	-1.130	0.000	0.000	0.000	0.000
39	B	333	LEU	0	0.017	0.008	12.020	1.776	1.776	0.000	0.000	0.000	0.000
40	B	334	ALA	0	-0.010	-0.004	14.168	-1.376	-1.376	0.000	0.000	0.000	0.000
41	B	335	TRP	0	0.021	0.007	15.850	0.909	0.909	0.000	0.000	0.000	0.000
42	B	336	TYR	0	-0.013	-0.026	15.870	-0.993	-0.993	0.000	0.000	0.000	0.000
43	B	337	GLN	0	0.026	0.016	19.585	-0.115	-0.115	0.000	0.000	0.000	0.000
44	B	338	GLN	0	-0.007	-0.022	19.866	0.589	0.589	0.000	0.000	0.000	0.000
45	B	339	LYS	1	0.891	0.952	22.838	-10.420	-10.420	0.000	0.000	0.000	0.000
46	B	340	PRO	0	0.047	-0.005	25.515	0.250	0.250	0.000	0.000	0.000	0.000
47	B	341	GLY	0	-0.001	0.004	26.040	-0.364	-0.364	0.000	0.000	0.000	0.000
48	B	342	GLN	0	-0.031	0.005	26.085	-0.149	-0.149	0.000	0.000	0.000	0.000
49	B	343	PRO	0	0.028	0.023	22.761	0.517	0.517	0.000	0.000	0.000	0.000
50	B	344	PRO	0	-0.008	-0.014	18.464	-0.385	-0.385	0.000	0.000	0.000	0.000
51	B	345	LYS	1	0.912	0.966	21.272	-11.393	-11.393	0.000	0.000	0.000	0.000
52	B	346	LEU	0	-0.018	0.000	18.991	0.210	0.210	0.000	0.000	0.000	0.000
53	B	347	LEU	0	-0.040	-0.017	21.478	-0.703	-0.703	0.000	0.000	0.000	0.000
54	B	348	ILE	0	-0.021	-0.014	20.721	-0.571	-0.571	0.000	0.000	0.000	0.000
55	B	349	TYR	0	0.062	0.025	18.465	0.917	0.917	0.000	0.000	0.000	0.000
56	B	350	TRP	0	0.028	0.005	15.966	-0.274	-0.274	0.000	0.000	0.000	0.000
57	B	351	ALA	0	-0.002	0.003	17.304	-0.500	-0.500	0.000	0.000	0.000	0.000
58	B	352	SER	0	-0.048	-0.032	18.797	-0.243	-0.243	0.000	0.000	0.000	0.000
59	B	353	THR	0	-0.020	0.008	22.079	-0.712	-0.712	0.000	0.000	0.000	0.000
60	B	354	ARG	1	0.877	0.945	23.243	-9.749	-9.749	0.000	0.000	0.000	0.000
61	B	355	GLU	-1	-0.824	-0.892	24.012	11.873	11.873	0.000	0.000	0.000	0.000
62	B	356	SER	0	-0.042	-0.044	25.907	-0.503	-0.503	0.000	0.000	0.000	0.000
63	B	357	GLY	0	-0.001	-0.012	28.964	0.159	0.159	0.000	0.000	0.000	0.000
64	B	358	VAL	0	-0.066	-0.015	26.189	-0.124	-0.124	0.000	0.000	0.000	0.000
65	B	359	PRO	0	0.003	-0.004	29.606	-0.129	-0.129	0.000	0.000	0.000	0.000
66	B	360	ASP	-1	-0.899	-0.968	30.309	9.301	9.301	0.000	0.000	0.000	0.000
67	B	361	ARG	1	0.763	0.867	30.808	-9.362	-9.362	0.000	0.000	0.000	0.000
68	B	362	PHE	0	-0.019	-0.004	25.825	0.213	0.213	0.000	0.000	0.000	0.000
69	B	363	SER	0	0.005	-0.007	26.233	-0.089	-0.089	0.000	0.000	0.000	0.000
70	B	364	GLY	0	0.018	0.018	22.174	0.211	0.211	0.000	0.000	0.000	0.000
71	B	365	SER	0	-0.026	-0.015	21.932	-0.443	-0.443	0.000	0.000	0.000	0.000
72	B	366	GLY	0	0.064	0.024	19.731	0.525	0.525	0.000	0.000	0.000	0.000
73	B	367	SER	0	-0.013	-0.026	17.911	0.050	0.050	0.000	0.000	0.000	0.000
74	B	368	GLY	0	0.028	0.026	14.962	-0.069	-0.069	0.000	0.000	0.000	0.000
75	B	369	THR	0	0.024	0.013	11.609	1.121	1.121	0.000	0.000	0.000	0.000
76	B	370	ASP	-1	-0.926	-0.937	13.774	15.717	15.717	0.000	0.000	0.000	0.000
77	B	371	PHE	0	0.014	0.007	13.490	-0.692	-0.692	0.000	0.000	0.000	0.000
78	B	372	THR	0	-0.019	-0.018	18.046	-0.050	-0.050	0.000	0.000	0.000	0.000
79	B	373	LEU	0	-0.017	0.011	20.818	-0.211	-0.211	0.000	0.000	0.000	0.000
80	B	374	THR	0	-0.027	-0.033	22.420	-0.236	-0.236	0.000	0.000	0.000	0.000
81	B	375	ILE	0	-0.008	-0.002	25.081	-0.042	-0.042	0.000	0.000	0.000	0.000
82	B	376	SER	0	0.009	-0.002	28.416	-0.207	-0.207	0.000	0.000	0.000	0.000
83	B	377	SER	0	-0.010	-0.009	32.034	0.007	0.007	0.000	0.000	0.000	0.000
84	B	378	LEU	0	-0.011	0.015	30.105	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	379	GLN	0	0.049	0.016	32.845	-0.394	-0.394	0.000	0.000	0.000	0.000
86	B	380	ALA	0	0.054	0.009	32.952	0.250	0.250	0.000	0.000	0.000	0.000
87	B	381	GLU	-1	-0.909	-0.940	32.806	9.435	9.435	0.000	0.000	0.000	0.000
88	B	382	ASP	-1	-0.734	-0.836	28.958	10.233	10.233	0.000	0.000	0.000	0.000
89	B	383	VAL	0	-0.014	0.027	27.873	0.423	0.423	0.000	0.000	0.000	0.000
90	B	384	ALA	0	-0.045	-0.033	24.753	-0.059	-0.059	0.000	0.000	0.000	0.000
91	B	385	VAL	0	-0.009	0.010	19.334	-0.108	-0.108	0.000	0.000	0.000	0.000
92	B	386	TYR	0	-0.012	-0.031	20.180	-0.038	-0.038	0.000	0.000	0.000	0.000
93	B	387	TYR	0	0.016	0.020	14.886	0.338	0.338	0.000	0.000	0.000	0.000
94	B	389	GLN	0	0.034	0.010	11.455	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	390	GLN	0	0.034	0.020	5.266	-4.424	-4.424	0.000	0.000	0.000	0.000
96	B	391	TYR	0	-0.014	-0.031	9.049	1.745	1.745	0.000	0.000	0.000	0.000
97	B	392	TYR	0	-0.010	-0.004	7.705	-1.462	-1.462	0.000	0.000	0.000	0.000
98	B	393	SER	0	0.021	0.006	4.500	-1.916	-1.848	-0.001	-0.003	-0.063	0.000
99	B	394	HIS	0	-0.056	-0.004	5.556	2.063	2.063	0.000	0.000	0.000	0.000
100	B	395	PRO	0	0.027	0.011	2.504	-5.114	-2.054	2.647	-2.104	-3.601	0.022
101	B	396	TYR	0	-0.018	-0.006	4.547	-0.398	-0.331	-0.001	-0.010	-0.055	0.000
102	B	397	SER	0	-0.012	-0.018	5.168	1.074	1.074	0.000	0.000	0.000	0.000
103	B	398	PHE	0	-0.005	-0.012	7.386	-2.587	-2.587	0.000	0.000	0.000	0.000
104	B	399	GLY	0	0.026	0.025	9.325	1.643	1.643	0.000	0.000	0.000	0.000
105	B	400	GLN	0	-0.026	-0.031	11.551	1.090	1.090	0.000	0.000	0.000	0.000
106	B	401	GLY	0	-0.014	-0.002	13.457	-0.817	-0.817	0.000	0.000	0.000	0.000
107	B	402	THR	0	-0.033	-0.020	16.647	0.044	0.044	0.000	0.000	0.000	0.000
108	B	403	LYS	1	0.776	0.872	19.914	-11.455	-11.455	0.000	0.000	0.000	0.000
109	B	404	LEU	0	0.006	0.012	23.198	-0.229	-0.229	0.000	0.000	0.000	0.000
110	B	405	GLU	-1	-0.805	-0.896	26.160	10.456	10.456	0.000	0.000	0.000	0.000
111	B	406	ILE	0	0.010	0.003	29.701	-0.038	-0.038	0.000	0.000	0.000	0.000
112	B	407	LYS	1	0.944	0.972	33.207	-8.187	-8.187	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:301:ASP)