FMO DATABASE

FMODB ID: 5218Z

Calculation Name: 3E29-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E29

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-20

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1135840.356951
FMO2-HF: Nuclear repulsion	1084100.632394
FMO2-HF: Total energy	-51739.724557
FMO2-MP2: Total energy	-51889.1788

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.
-3.828	-3.866	10.633	-3.381	-7.215	-0.012

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 : -0.003 / q_NPA : 0.000

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	SER	0	0.069	0.037	3.871	-0.995	1.143	-0.023	-1.212	-0.903	0.000
4	A	4	THR	0	0.024	0.003	6.652	0.320	0.320	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.025	0.017	4.747	0.174	0.249	-0.001	-0.010	-0.063	0.000
6	A	6	LEU	0	0.027	0.006	5.065	0.331	0.331	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.831	-0.892	6.679	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.019	0.006	9.859	0.110	0.110	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.035	0.012	8.759	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	0.012	10.452	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.807	0.882	12.063	0.054	0.054	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.057	-0.039	13.035	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.031	13.016	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.010	-0.016	15.423	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.941	0.986	18.173	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.002	0.019	20.050	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.013	-0.013	21.930	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.030	0.024	23.771	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.030	-0.002	17.766	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.894	0.936	20.318	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.023	-0.002	21.634	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.013	0.011	20.981	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.021	0.018	20.309	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.055	-0.023	15.155	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.048	-0.017	13.196	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.003	-0.013	7.357	0.062	0.062	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.032	-0.012	8.674	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.835	-0.917	4.030	0.509	0.675	-0.001	-0.018	-0.147	0.000
29	A	29	ALA	0	0.026	0.005	3.060	-0.094	0.308	0.016	-0.160	-0.258	0.000
30	A	30	GLY	0	0.029	0.006	2.284	-0.750	-2.423	9.323	-4.136	-3.514	-0.008
31	A	31	GLU	-1	-0.871	-0.935	2.096	-0.700	-2.581	1.306	2.322	-1.747	-0.004
32	A	32	GLN	0	-0.017	-0.003	3.539	-1.664	-0.990	0.014	-0.166	-0.524	0.000
33	A	33	GLY	0	0.013	0.019	5.316	-1.030	-1.030	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.060	-0.025	5.705	1.252	1.313	-0.001	-0.001	-0.059	0.000
35	A	35	VAL	0	0.017	0.017	7.004	-0.248	-0.248	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.015	0.003	9.064	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.040	0.018	11.932	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.038	-0.014	14.637	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.844	0.921	17.869	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.006	0.005	21.066	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.818	0.871	24.223	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.833	-0.936	27.559	0.099	0.099	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.858	-0.904	30.015	0.095	0.095	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.057	-0.026	24.183	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.043	-0.006	28.790	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.041	-0.017	31.556	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.077	-0.053	33.342	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.039	0.003	35.029	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.896	-0.923	37.190	0.085	0.085	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.030	-0.026	33.268	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.943	0.980	32.542	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.035	0.023	30.139	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.007	-0.006	24.786	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.052	0.026	28.085	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.074	0.028	27.068	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.015	0.000	26.362	0.015	0.015	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.004	0.012	22.950	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.029	0.005	22.176	0.022	0.022	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.019	0.009	21.604	0.029	0.029	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.014	-0.025	20.966	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.029	-0.014	17.115	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.020	-0.001	17.276	0.056	0.056	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.815	-0.883	18.004	0.321	0.321	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.014	0.012	16.444	0.021	0.021	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.007	-0.005	13.398	0.051	0.051	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.037	0.002	13.219	0.122	0.122	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.806	-0.902	15.111	0.365	0.365	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.030	-0.008	11.776	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.006	0.008	10.343	0.128	0.128	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.019	-0.020	11.109	0.036	0.036	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.019	0.000	13.173	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.067	-0.027	6.597	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.832	0.915	7.712	-1.062	-1.062	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.029	-0.004	11.812	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.002	0.007	14.070	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.120	-0.077	15.002	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.016	-0.002	16.619	0.033	0.033	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.053	-0.011	17.539	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.035	-0.007	20.134	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.033	-0.015	22.445	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.128	-0.054	23.735	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.826	-0.895	25.510	0.185	0.185	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.003	-0.004	22.909	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.089	-0.046	24.292	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.007	-0.010	23.399	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.869	-0.907	24.206	0.206	0.206	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.038	-0.038	24.594	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.037	0.006	22.806	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.915	0.949	23.769	-0.242	-0.242	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.003	0.002	26.643	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.043	0.033	24.379	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.035	0.015	26.004	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.034	-0.012	26.195	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.024	0.014	24.120	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.829	-0.910	18.969	0.176	0.176	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.020	-0.008	18.852	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.801	0.888	8.813	-0.703	-0.703	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.012	-0.003	13.834	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.815	-0.890	10.750	0.823	0.823	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.025	0.014	10.633	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.048	-0.043	9.063	0.140	0.140	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.004	0.003	11.278	-0.175	-0.175	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.023	0.000	13.144	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.032	0.005	15.962	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.046	0.017	15.141	0.020	0.020	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.019	0.008	17.269	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.940	0.958	19.778	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.871	0.939	22.076	-0.157	-0.157	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.023	0.018	22.392	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.029	0.024	17.084	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	0.001	18.469	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.008	0.022	15.202	0.041	0.041	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.031	0.004	15.567	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.003	-0.002	14.889	0.094	0.094	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.894	0.939	14.182	-0.614	-0.614	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.007	0.004	15.429	0.047	0.047	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.040	-0.027	14.176	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.746	-0.878	17.875	0.240	0.240	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.032	-0.029	18.229	0.029	0.029	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.944	-0.957	19.233	0.197	0.197	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.048	-0.011	17.410	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.093	-0.047	18.280	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.036	-0.018	18.214	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.012	0.002	20.562	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.017	0.006	21.180	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.013	-0.021	19.665	0.038	0.038	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.063	0.034	19.705	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.781	0.890	19.438	-0.196	-0.196	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.053	0.021	20.163	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.039	-0.002	20.495	0.028	0.028	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.042	-0.004	18.603	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.052	-0.034	21.615	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.017	-0.005	18.263	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.963	0.979	21.956	-0.124	-0.124	0.000	0.000	0.000	0.000

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