FMO DATABASE

FMODB ID: LNV69

Calculation Name: 3CAE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CAE

Chain ID: A

ChEMBL ID:

UniProt ID: P00641

Base Structure: X-ray

Registration Date: 2023-09-23

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1027561.994177
FMO2-HF: Nuclear repulsion	973632.773031
FMO2-HF: Total energy	-53929.221147
FMO2-MP2: Total energy	-54089.435801

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:17:MET)

Summations of interaction energy for fragment #1(A:17: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.
-18.089	-20.14	14.906	-3.011	-9.846	-0.004

Interaction energy analysis for fragmet #1(A:17:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.023

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	19	LEU	0	0.011	0.004	2.453	-3.120	-6.412	9.262	-1.557	-4.414	0.003
4	A	20	GLH	0	-0.036	-0.070	2.107	-6.515	-6.999	5.630	-1.017	-4.129	-0.006
5	A	21	ASP	-1	-0.786	-0.878	3.367	-0.449	1.006	0.016	-0.420	-1.052	-0.001
6	A	22	LYS	1	0.926	0.950	4.682	-3.178	-2.968	-0.001	-0.016	-0.193	0.000
7	A	23	VAL	0	-0.042	-0.020	6.857	-0.310	-0.310	0.000	0.000	0.000	0.000
8	A	24	SER	0	0.020	0.009	7.398	-0.125	-0.125	0.000	0.000	0.000	0.000
9	A	25	LYS	1	0.906	0.944	7.531	-1.067	-1.067	0.000	0.000	0.000	0.000
10	A	26	GLN	0	0.003	0.007	10.668	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	27	LEU	0	-0.035	-0.010	11.521	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.831	-0.919	10.154	0.016	0.016	0.000	0.000	0.000	0.000
13	A	29	SER	0	-0.106	-0.049	14.478	0.008	0.008	0.000	0.000	0.000	0.000
14	A	30	LYS	1	0.849	0.923	16.248	-0.239	-0.239	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.005	0.005	17.874	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	32	ILE	0	-0.044	-0.019	16.426	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	33	LYS	1	0.938	0.963	16.431	0.126	0.126	0.000	0.000	0.000	0.000
18	A	34	PHE	0	-0.019	-0.008	10.487	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	35	GLU	-1	-0.862	-0.928	14.688	-0.352	-0.352	0.000	0.000	0.000	0.000
20	A	36	TYR	0	-0.085	-0.060	5.067	-0.135	-0.075	-0.001	-0.001	-0.058	0.000
21	A	37	GLU	-1	-0.855	-0.886	6.304	-3.175	-3.175	0.000	0.000	0.000	0.000
22	A	38	GLU	-1	-0.928	-0.941	11.143	-0.460	-0.460	0.000	0.000	0.000	0.000
23	A	39	TRP	0	-0.053	-0.034	14.678	0.044	0.044	0.000	0.000	0.000	0.000
24	A	40	LYS	1	0.937	0.956	14.885	0.538	0.538	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.024	0.012	16.854	0.073	0.073	0.000	0.000	0.000	0.000
26	A	42	PRO	0	-0.026	-0.014	18.770	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	43	TYR	0	-0.009	0.003	16.923	0.048	0.048	0.000	0.000	0.000	0.000
28	A	44	SER	0	0.006	0.003	22.159	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	45	ASN	0	-0.020	-0.014	19.468	0.040	0.040	0.000	0.000	0.000	0.000
30	A	46	ASN	0	-0.005	-0.001	23.052	0.012	0.012	0.000	0.000	0.000	0.000
31	A	47	GLN	0	0.022	0.018	24.261	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	48	GLN	0	0.012	0.000	26.409	0.019	0.019	0.000	0.000	0.000	0.000
33	A	49	ASN	0	-0.008	-0.003	28.973	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	50	TYR	0	0.008	0.003	30.710	0.015	0.015	0.000	0.000	0.000	0.000
35	A	51	SER	0	0.001	0.008	34.035	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	52	SER	0	-0.032	-0.008	36.840	0.004	0.004	0.000	0.000	0.000	0.000
37	A	53	HIS	0	0.012	-0.011	39.529	0.000	0.000	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.010	-0.008	43.089	0.001	0.001	0.000	0.000	0.000	0.000
39	A	55	TYR	0	-0.063	-0.075	46.650	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	56	THR	0	-0.055	-0.025	49.375	0.002	0.002	0.000	0.000	0.000	0.000
41	A	57	PRO	0	0.012	0.022	52.846	0.001	0.001	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.790	-0.858	55.458	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	59	PHE	0	-0.059	-0.043	58.919	0.002	0.002	0.000	0.000	0.000	0.000
44	A	60	LEU	0	-0.016	0.001	57.861	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.021	-0.004	60.568	0.002	0.002	0.000	0.000	0.000	0.000
46	A	62	PRO	0	0.055	0.010	62.387	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	63	ASN	0	-0.044	-0.033	63.247	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.034	0.005	59.653	0.000	0.000	0.000	0.000	0.000	0.000
49	A	65	ILE	0	-0.097	-0.033	58.162	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	66	PHE	0	0.024	0.008	55.188	0.001	0.001	0.000	0.000	0.000	0.000
51	A	67	VAL	0	-0.025	-0.022	57.842	0.000	0.000	0.000	0.000	0.000	0.000
52	A	68	GLU	-1	-0.780	-0.855	54.665	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	69	THR	0	-0.080	-0.053	57.745	0.001	0.001	0.000	0.000	0.000	0.000
54	A	70	LYS	1	0.829	0.888	53.618	0.075	0.075	0.000	0.000	0.000	0.000
55	A	71	GLY	0	-0.002	0.000	58.627	0.002	0.002	0.000	0.000	0.000	0.000
56	A	72	LEU	0	0.003	0.001	55.453	0.001	0.001	0.000	0.000	0.000	0.000
57	A	73	TRP	0	-0.021	-0.035	51.554	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.837	-0.912	49.959	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	75	SER	0	-0.032	-0.035	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.905	-0.941	44.731	-0.115	-0.115	0.000	0.000	0.000	0.000
61	A	77	ASP	-1	-0.794	-0.889	46.336	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.910	0.962	48.272	0.091	0.091	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.960	0.985	41.661	0.127	0.127	0.000	0.000	0.000	0.000
64	A	80	LYS	1	0.889	0.942	44.280	0.090	0.090	0.000	0.000	0.000	0.000
65	A	81	HIS	0	-0.008	0.001	45.266	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	82	LEU	0	0.018	-0.016	44.730	0.001	0.001	0.000	0.000	0.000	0.000
67	A	83	LEU	0	0.028	0.035	39.517	0.000	0.000	0.000	0.000	0.000	0.000
68	A	84	ILE	0	-0.042	-0.028	43.140	0.001	0.001	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.845	0.932	45.729	0.084	0.084	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.938	-0.965	40.717	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	87	GLN	0	-0.034	-0.031	39.825	0.000	0.000	0.000	0.000	0.000	0.000
72	A	88	HIS	1	0.791	0.885	42.668	0.092	0.092	0.000	0.000	0.000	0.000
73	A	89	PRO	0	0.057	0.038	45.110	0.004	0.004	0.000	0.000	0.000	0.000
74	A	90	GLU	-1	-0.787	-0.859	47.770	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	91	LEU	0	-0.059	-0.023	49.424	0.003	0.003	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.734	-0.832	52.046	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	93	ILE	0	0.015	0.001	50.700	0.001	0.001	0.000	0.000	0.000	0.000
78	A	94	ARG	1	0.660	0.766	54.479	0.055	0.055	0.000	0.000	0.000	0.000
79	A	95	ILE	0	-0.008	-0.004	53.378	0.000	0.000	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.009	0.018	57.919	0.002	0.002	0.000	0.000	0.000	0.000
81	A	97	PHE	0	0.052	0.004	55.681	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	98	SER	0	0.017	0.015	61.448	0.003	0.003	0.000	0.000	0.000	0.000
83	A	99	SER	0	0.023	-0.007	62.474	0.002	0.002	0.000	0.000	0.000	0.000
84	A	100	SER	0	-0.015	-0.008	60.322	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.999	0.981	60.226	0.052	0.052	0.000	0.000	0.000	0.000
86	A	102	THR	0	-0.065	-0.043	58.759	0.000	0.000	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.806	0.891	57.332	0.063	0.063	0.000	0.000	0.000	0.000
88	A	104	LEU	0	-0.055	-0.030	50.963	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	105	TYR	0	0.063	0.027	48.352	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	106	LYS	1	1.025	1.001	53.972	0.072	0.072	0.000	0.000	0.000	0.000
91	A	107	GLY	0	-0.015	-0.010	56.007	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	108	SER	0	-0.015	0.002	53.135	0.001	0.001	0.000	0.000	0.000	0.000
93	A	109	PRO	0	0.052	0.019	54.366	0.002	0.002	0.000	0.000	0.000	0.000
94	A	110	THR	0	0.014	0.029	52.852	0.001	0.001	0.000	0.000	0.000	0.000
95	A	111	SER	0	-0.068	-0.055	55.658	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	112	TYR	0	0.015	-0.003	55.272	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	113	GLY	0	0.104	0.045	55.708	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.749	-0.818	55.818	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	115	PHE	0	-0.009	-0.007	47.744	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	116	CYS	0	-0.059	-0.025	52.032	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.896	-0.943	53.774	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	118	LYS	1	0.925	0.969	47.276	0.090	0.090	0.000	0.000	0.000	0.000
103	A	119	HIS	0	-0.069	-0.038	46.593	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	120	GLY	0	0.022	0.014	50.047	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	121	ILE	0	-0.067	-0.036	50.304	0.000	0.000	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.919	0.958	54.136	0.059	0.059	0.000	0.000	0.000	0.000
107	A	123	PHE	0	0.024	-0.006	57.692	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.025	0.009	59.550	0.002	0.002	0.000	0.000	0.000	0.000
109	A	125	ASP	-1	-0.776	-0.833	62.578	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.868	0.917	65.087	0.053	0.053	0.000	0.000	0.000	0.000
111	A	127	LEU	0	-0.011	-0.015	66.986	0.000	0.000	0.000	0.000	0.000	0.000
112	A	128	ILE	0	0.005	0.008	64.045	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	129	PRO	0	0.020	0.013	64.697	0.002	0.002	0.000	0.000	0.000	0.000
114	A	130	ALA	0	0.079	0.030	67.480	0.000	0.000	0.000	0.000	0.000	0.000
115	A	131	GLU	-1	-0.852	-0.929	67.410	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	132	TRP	0	0.029	0.008	60.781	0.000	0.000	0.000	0.000	0.000	0.000
117	A	133	ILE	0	0.005	0.008	65.296	0.000	0.000	0.000	0.000	0.000	0.000
118	A	134	LYS	1	0.799	0.900	67.363	0.041	0.041	0.000	0.000	0.000	0.000
119	A	135	GLU	-1	-0.797	-0.844	62.148	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	136	PRO	0	-0.004	-0.002	64.009	0.000	0.000	0.000	0.000	0.000	0.000
121	A	137	LYS	1	0.817	0.889	62.165	0.045	0.045	0.000	0.000	0.000	0.000
122	A	138	LYS	1	0.877	0.948	57.168	0.057	0.057	0.000	0.000	0.000	0.000
123	A	139	GLU	-1	-0.832	-0.899	57.103	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	140	VAL	0	0.033	0.027	54.897	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	141	PRO	0	0.011	0.014	50.899	0.001	0.001	0.000	0.000	0.000	0.000
126	A	142	PHE	0	0.046	-0.008	51.875	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	143	ASP	-1	-0.900	-0.929	50.896	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.799	0.884	44.601	0.080	0.080	0.000	0.000	0.000	0.000
129	A	145	LEU	0	-0.082	-0.025	47.936	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	146	LYS	1	0.986	0.987	43.810	0.096	0.096	0.000	0.000	0.000	0.000
131	A	147	ARG	1	0.953	0.985	50.768	0.057	0.057	0.000	0.000	0.000	0.000
132	A	148	LYS	1	1.028	1.013	53.336	0.060	0.060	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:17:MET)