FMO DATABASE

FMODB ID: 98R22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1026586.858146
FMO2-HF: Nuclear repulsion	972656.769531
FMO2-HF: Total energy	-53930.088615
FMO2-MP2: Total energy	-54090.202418

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.
-19.783	-22.741	17.536	-4.89	-9.688	0.013

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 : 0.070 / q_NPA : 0.047

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	0.025	0.000	2.235	-5.347	-10.174	14.722	-4.476	-5.419	0.018
4	A	20	GLH	0	-0.023	-0.047	2.276	-6.719	-5.906	2.811	-0.188	-3.436	-0.005
5	A	21	ASP	-1	-0.801	-0.889	3.744	0.943	1.769	0.005	-0.218	-0.614	0.000
6	A	22	LYS	1	0.886	0.937	5.134	-3.658	-3.501	-0.001	-0.007	-0.149	0.000
7	A	23	VAL	0	-0.041	-0.022	7.098	-0.388	-0.388	0.000	0.000	0.000	0.000
8	A	24	SER	0	0.004	-0.008	7.687	-0.154	-0.154	0.000	0.000	0.000	0.000
9	A	25	LYS	1	0.925	0.965	7.849	-1.491	-1.491	0.000	0.000	0.000	0.000
10	A	26	GLN	0	-0.029	0.008	11.212	-0.181	-0.181	0.000	0.000	0.000	0.000
11	A	27	LEU	0	-0.027	-0.010	11.754	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	28	GLU	-1	-0.814	-0.911	10.297	0.309	0.309	0.000	0.000	0.000	0.000
13	A	29	SER	0	-0.083	-0.063	14.806	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	30	LYS	1	0.834	0.923	16.009	-0.329	-0.329	0.000	0.000	0.000	0.000
15	A	31	GLY	0	0.015	0.015	18.480	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	32	ILE	0	-0.033	-0.014	16.785	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	33	LYS	1	0.960	0.980	16.505	0.105	0.105	0.000	0.000	0.000	0.000
18	A	34	PHE	0	-0.035	-0.018	10.514	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	35	GLU	-1	-0.883	-0.932	14.486	-0.297	-0.297	0.000	0.000	0.000	0.000
20	A	36	TYR	0	-0.047	-0.046	4.952	-0.090	-0.017	-0.001	-0.001	-0.070	0.000
21	A	37	GLU	-1	-0.843	-0.893	6.256	-3.030	-3.030	0.000	0.000	0.000	0.000
22	A	38	GLU	-1	-0.929	-0.949	10.983	-0.428	-0.428	0.000	0.000	0.000	0.000
23	A	39	TRP	0	-0.029	-0.023	14.784	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	40	LYS	1	0.869	0.925	14.284	0.633	0.633	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.011	0.005	16.395	0.075	0.075	0.000	0.000	0.000	0.000
26	A	42	PRO	0	-0.011	-0.005	18.408	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	43	TYR	0	-0.001	0.003	16.756	0.040	0.040	0.000	0.000	0.000	0.000
28	A	44	SER	0	0.010	0.005	21.806	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	45	ASN	0	-0.008	-0.005	19.070	0.044	0.044	0.000	0.000	0.000	0.000
30	A	46	ASN	0	0.005	0.003	22.639	0.013	0.013	0.000	0.000	0.000	0.000
31	A	47	GLN	0	-0.009	-0.007	24.031	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	48	GLN	0	0.019	0.024	26.162	0.023	0.023	0.000	0.000	0.000	0.000
33	A	49	ASN	0	0.016	0.002	28.405	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	50	TYR	0	-0.004	-0.015	30.136	0.019	0.019	0.000	0.000	0.000	0.000
35	A	51	SER	0	-0.016	-0.001	33.445	0.000	0.000	0.000	0.000	0.000	0.000
36	A	52	SER	0	-0.029	0.000	36.154	0.006	0.006	0.000	0.000	0.000	0.000
37	A	53	HIS	0	0.011	-0.003	38.863	0.001	0.001	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.018	-0.016	42.432	0.001	0.001	0.000	0.000	0.000	0.000
39	A	55	TYR	0	-0.037	-0.063	46.081	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	56	THR	0	-0.069	-0.043	49.030	0.001	0.001	0.000	0.000	0.000	0.000
41	A	57	PRO	0	0.020	0.026	52.413	0.001	0.001	0.000	0.000	0.000	0.000
42	A	58	ASP	-1	-0.829	-0.877	55.274	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	59	PHE	0	-0.033	-0.019	58.757	0.002	0.002	0.000	0.000	0.000	0.000
44	A	60	LEU	0	-0.013	-0.010	57.687	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	61	LEU	0	-0.003	0.010	60.376	0.002	0.002	0.000	0.000	0.000	0.000
46	A	62	PRO	0	0.022	-0.008	62.226	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	63	ASN	0	-0.026	-0.030	63.030	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.053	0.014	59.113	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	65	ILE	0	-0.088	-0.027	57.634	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	66	PHE	0	0.032	0.006	54.711	0.001	0.001	0.000	0.000	0.000	0.000
51	A	67	VAL	0	-0.036	-0.033	57.434	0.000	0.000	0.000	0.000	0.000	0.000
52	A	68	GLU	-1	-0.758	-0.831	53.402	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	69	THR	0	-0.045	-0.042	57.042	0.002	0.002	0.000	0.000	0.000	0.000
54	A	70	LYS	1	0.797	0.867	53.337	0.081	0.081	0.000	0.000	0.000	0.000
55	A	71	GLY	0	0.043	0.021	58.543	0.003	0.003	0.000	0.000	0.000	0.000
56	A	72	LEU	0	-0.011	-0.005	54.650	0.000	0.000	0.000	0.000	0.000	0.000
57	A	73	TRP	0	-0.021	-0.032	51.273	0.000	0.000	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.797	-0.915	49.634	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	75	SER	0	-0.023	-0.016	46.206	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.816	-0.893	43.608	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	77	ASP	-1	-0.789	-0.879	45.911	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.856	0.929	47.950	0.097	0.097	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.861	0.915	41.530	0.134	0.134	0.000	0.000	0.000	0.000
64	A	80	LYS	1	0.827	0.936	44.063	0.094	0.094	0.000	0.000	0.000	0.000
65	A	81	HIS	0	-0.002	-0.011	45.307	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	82	LEU	0	-0.024	-0.007	44.562	0.002	0.002	0.000	0.000	0.000	0.000
67	A	83	LEU	0	0.078	0.044	39.128	0.000	0.000	0.000	0.000	0.000	0.000
68	A	84	ILE	0	-0.024	-0.015	42.677	0.000	0.000	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.842	0.916	45.160	0.091	0.091	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.935	-0.970	40.524	-0.128	-0.128	0.000	0.000	0.000	0.000
71	A	87	GLN	0	-0.050	-0.030	38.907	0.000	0.000	0.000	0.000	0.000	0.000
72	A	88	HIS	1	0.790	0.876	42.362	0.102	0.102	0.000	0.000	0.000	0.000
73	A	89	PRO	0	0.057	0.041	44.659	0.004	0.004	0.000	0.000	0.000	0.000
74	A	90	GLU	-1	-0.766	-0.850	47.641	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	91	LEU	0	-0.050	-0.016	49.039	0.003	0.003	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.750	-0.843	51.742	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	93	ILE	0	-0.011	0.000	50.304	0.002	0.002	0.000	0.000	0.000	0.000
78	A	94	ARG	1	0.699	0.798	54.001	0.062	0.062	0.000	0.000	0.000	0.000
79	A	95	ILE	0	-0.005	-0.001	53.142	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	96	VAL	0	-0.012	0.001	57.626	0.002	0.002	0.000	0.000	0.000	0.000
81	A	97	PHE	0	0.048	0.013	55.431	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	98	SER	0	0.016	0.007	60.989	0.003	0.003	0.000	0.000	0.000	0.000
83	A	99	SER	0	-0.015	-0.016	62.220	0.003	0.003	0.000	0.000	0.000	0.000
84	A	100	SER	0	-0.015	-0.025	59.964	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.980	0.980	59.514	0.055	0.055	0.000	0.000	0.000	0.000
86	A	102	THR	0	-0.052	-0.028	58.145	0.001	0.001	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.790	0.870	56.963	0.067	0.067	0.000	0.000	0.000	0.000
88	A	104	LEU	0	-0.031	-0.020	50.709	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	105	TYR	0	0.055	0.025	47.980	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	106	LYS	1	0.984	0.988	53.691	0.075	0.075	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.021	0.005	55.605	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	108	SER	0	-0.021	0.007	52.537	0.000	0.000	0.000	0.000	0.000	0.000
93	A	109	PRO	0	0.067	0.026	53.657	0.002	0.002	0.000	0.000	0.000	0.000
94	A	110	THR	0	0.018	0.032	52.675	0.001	0.001	0.000	0.000	0.000	0.000
95	A	111	SER	0	-0.062	-0.049	55.320	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	112	TYR	0	0.031	0.006	54.733	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	113	GLY	0	0.085	0.042	55.344	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.739	-0.827	55.677	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	115	PHE	0	-0.003	-0.010	47.194	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	116	CYS	0	-0.067	-0.020	51.674	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.908	-0.956	53.427	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	118	LYS	1	0.881	0.944	46.256	0.099	0.099	0.000	0.000	0.000	0.000
103	A	119	HIS	0	-0.018	-0.013	46.762	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	120	GLY	0	0.037	0.033	49.878	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	121	ILE	0	-0.055	-0.022	50.176	0.000	0.000	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.860	0.924	53.824	0.064	0.064	0.000	0.000	0.000	0.000
107	A	123	PHE	0	0.001	-0.009	57.395	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.026	0.012	59.187	0.002	0.002	0.000	0.000	0.000	0.000
109	A	125	ASP	-1	-0.779	-0.856	62.133	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.890	0.936	64.834	0.056	0.056	0.000	0.000	0.000	0.000
111	A	127	LEU	0	-0.003	-0.007	66.570	0.000	0.000	0.000	0.000	0.000	0.000
112	A	128	ILE	0	0.021	0.014	63.739	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	129	PRO	0	0.010	0.008	64.387	0.002	0.002	0.000	0.000	0.000	0.000
114	A	130	ALA	0	0.082	0.028	67.189	0.000	0.000	0.000	0.000	0.000	0.000
115	A	131	GLU	-1	-0.817	-0.897	67.269	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	132	TRP	0	-0.002	-0.003	60.312	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	133	ILE	0	-0.013	-0.010	64.956	0.000	0.000	0.000	0.000	0.000	0.000
118	A	134	LYS	1	0.811	0.892	67.314	0.045	0.045	0.000	0.000	0.000	0.000
119	A	135	GLU	-1	-0.758	-0.825	61.587	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	136	PRO	0	0.008	0.013	63.363	0.000	0.000	0.000	0.000	0.000	0.000
121	A	137	LYS	1	0.795	0.879	62.199	0.051	0.051	0.000	0.000	0.000	0.000
122	A	138	LYS	1	0.855	0.951	57.075	0.063	0.063	0.000	0.000	0.000	0.000
123	A	139	GLU	-1	-0.813	-0.889	57.036	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	140	VAL	0	0.029	0.013	54.267	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	141	PRO	0	0.011	0.023	50.501	0.001	0.001	0.000	0.000	0.000	0.000
126	A	142	PHE	0	0.024	-0.019	51.302	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	143	ASP	-1	-0.890	-0.937	50.640	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.777	0.872	44.563	0.091	0.091	0.000	0.000	0.000	0.000
129	A	145	LEU	0	-0.054	-0.009	47.540	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	146	LYS	1	0.968	0.971	43.665	0.107	0.107	0.000	0.000	0.000	0.000
131	A	147	ARG	1	0.961	0.994	50.520	0.065	0.065	0.000	0.000	0.000	0.000
132	A	148	LYS	1	1.032	1.018	53.498	0.068	0.068	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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