FMO DATABASE

FMODB ID: 4928N

Calculation Name: 5CWD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CWD

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	167
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1614272.425551
FMO2-HF: Nuclear repulsion	1548508.907391
FMO2-HF: Total energy	-65763.51816
FMO2-MP2: Total energy	-65947.042285

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-47.217	-49.797	31.001	-16.127	-12.293	-0.077

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.045

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	5	GLU	-1	-0.798	-0.886	2.641	-3.330	0.267	0.673	-1.861	-2.408	0.013
4	A	6	ASP	-1	-0.818	-0.873	1.605	-45.025	-52.704	30.247	-13.792	-8.775	-0.092
5	A	7	ALA	0	0.020	0.022	3.857	1.082	1.519	0.003	-0.146	-0.295	0.000
6	A	8	ARG	1	0.811	0.882	6.004	-1.483	-1.483	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.026	0.003	6.732	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.011	-0.028	6.887	0.078	0.078	0.000	0.000	0.000	0.000
9	A	11	CYS	0	-0.102	-0.045	9.393	0.179	0.179	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.728	-0.837	11.557	0.092	0.092	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.949	0.970	11.903	0.783	0.783	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.024	-0.006	13.347	0.011	0.011	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.010	0.003	15.019	0.022	0.022	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.709	0.813	16.411	0.048	0.048	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.985	0.991	16.922	0.294	0.294	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.042	-0.019	19.061	0.011	0.011	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.023	-0.007	20.894	0.015	0.015	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.938	-0.977	20.525	-0.163	-0.163	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.068	-0.029	23.464	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	22	ASN	0	0.024	-0.007	25.188	0.007	0.007	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.811	-0.894	26.440	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.797	-0.899	25.567	0.011	0.011	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.865	-0.915	24.718	0.018	0.018	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.015	-0.009	21.193	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.017	0.017	20.580	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.777	0.865	20.042	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.107	-0.055	17.001	0.040	0.040	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.065	0.037	16.203	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.011	-0.008	15.116	0.013	0.013	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.898	0.948	15.276	0.012	0.012	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.817	-0.899	12.933	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.016	-0.021	10.238	0.152	0.152	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.944	-0.956	11.414	0.292	0.292	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.058	0.027	5.532	0.252	0.252	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.000	-0.006	6.235	0.870	0.870	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.888	0.950	7.476	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.072	-0.038	6.351	0.028	0.028	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.013	0.005	3.465	-0.069	0.801	0.077	-0.275	-0.672	0.002
39	A	42	GLY	0	-0.023	0.003	4.117	-1.190	-0.995	0.001	-0.053	-0.143	0.000
40	A	43	MET	0	-0.119	-0.043	6.551	-0.341	-0.341	0.000	0.000	0.000	0.000
41	A	44	PRO	0	-0.025	-0.013	8.040	-0.149	-0.149	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.029	0.000	11.901	0.004	0.004	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.931	0.960	13.847	-0.344	-0.344	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.770	-0.857	10.127	1.036	1.036	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.063	0.021	10.635	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.023	0.004	12.087	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.843	0.909	15.751	-0.362	-0.362	0.000	0.000	0.000	0.000
48	A	51	SER	0	0.014	0.003	12.056	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.013	-0.004	14.219	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	53	CYS	0	-0.073	-0.022	15.829	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.853	-0.936	17.269	0.229	0.229	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.007	0.014	15.488	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.006	0.006	17.631	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.035	-0.018	20.635	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.855	0.911	15.383	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.013	0.013	20.404	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.003	-0.006	22.202	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.017	-0.001	25.127	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.784	-0.879	21.062	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.088	-0.046	25.522	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.028	-0.032	27.330	0.002	0.002	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.768	-0.878	29.983	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.806	-0.884	31.001	0.022	0.022	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.839	-0.912	32.138	0.010	0.010	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.027	0.011	26.003	0.005	0.005	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.001	0.006	27.142	0.008	0.008	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.776	0.865	28.238	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.007	0.022	25.023	0.010	0.010	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.033	0.019	23.656	0.007	0.007	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.035	-0.017	23.853	0.016	0.016	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.854	0.913	25.557	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.045	0.023	21.278	0.011	0.011	0.000	0.000	0.000	0.000
73	A	77	LEU	0	0.002	-0.013	21.617	0.025	0.025	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.908	-0.961	22.317	0.082	0.082	0.000	0.000	0.000	0.000
75	A	79	VAL	0	0.010	0.015	16.046	0.019	0.019	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.023	-0.015	18.938	0.035	0.035	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.939	0.966	20.918	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	82	GLN	0	-0.033	-0.023	18.175	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.015	0.000	17.056	0.032	0.032	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.016	0.025	18.318	0.031	0.031	0.000	0.000	0.000	0.000
81	A	85	MET	0	-0.094	-0.046	18.960	0.025	0.025	0.000	0.000	0.000	0.000
82	A	86	PRO	0	0.006	-0.006	21.291	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	87	THR	0	0.044	0.013	24.292	0.010	0.010	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.855	0.909	26.292	-0.122	-0.122	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.827	-0.889	21.939	0.234	0.234	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.006	0.002	21.963	0.006	0.006	0.000	0.000	0.000	0.000
87	A	91	ALA	0	0.065	0.028	22.976	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.839	0.912	25.581	-0.157	-0.157	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.025	-0.018	20.555	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.063	0.024	22.602	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	CYS	0	-0.093	-0.040	23.715	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.857	-0.927	23.849	0.186	0.186	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.020	0.002	21.041	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.006	0.012	22.809	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.030	-0.013	25.755	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.790	0.866	20.857	-0.204	-0.204	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.038	0.021	23.185	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.003	0.000	24.808	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.053	-0.024	27.764	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.932	-0.967	23.442	0.078	0.078	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.065	-0.042	26.740	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.054	-0.030	28.603	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.793	-0.888	31.933	0.005	0.005	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.833	-0.930	33.308	0.029	0.029	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.947	-0.943	34.813	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.060	0.034	28.622	0.004	0.004	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.021	-0.013	30.958	0.007	0.007	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.806	0.893	32.610	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.005	0.009	29.923	0.005	0.005	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.031	0.016	28.747	0.004	0.004	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.044	-0.026	29.931	0.008	0.008	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.759	0.846	32.720	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.043	0.025	28.443	0.002	0.002	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.024	-0.025	29.856	0.006	0.006	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.771	-0.846	31.419	0.044	0.044	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.026	0.013	26.059	0.002	0.002	0.000	0.000	0.000	0.000
117	A	122	ALA	0	-0.015	-0.019	29.400	0.006	0.006	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.799	0.890	31.521	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	124	GLN	0	-0.056	-0.043	29.860	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	ALA	0	-0.026	-0.003	28.585	0.004	0.004	0.000	0.000	0.000	0.000
121	A	126	GLY	0	-0.004	0.018	30.155	0.006	0.006	0.000	0.000	0.000	0.000
122	A	127	MET	0	-0.087	-0.044	28.947	0.007	0.007	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.011	0.002	33.086	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	129	THR	0	0.094	0.041	35.290	0.005	0.005	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.959	0.984	36.328	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.783	-0.869	32.105	0.119	0.119	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.035	0.028	31.620	0.007	0.007	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.044	0.019	32.116	0.003	0.003	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.806	0.884	34.276	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.020	-0.027	29.078	0.006	0.006	0.000	0.000	0.000	0.000
131	A	136	PHE	0	0.034	0.020	29.250	0.007	0.007	0.000	0.000	0.000	0.000
132	A	137	CYS	0	-0.070	-0.031	30.593	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.835	-0.910	31.336	0.100	0.100	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.006	0.005	26.849	0.003	0.003	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.044	0.030	28.458	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.887	0.906	30.320	-0.072	-0.072	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.773	0.882	27.063	-0.155	-0.155	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.073	0.033	26.789	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.008	0.020	28.140	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.842	0.896	31.478	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.860	-0.915	26.019	0.169	0.169	0.000	0.000	0.000	0.000
142	A	147	SER	0	-0.022	-0.018	28.499	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	ASN	0	-0.110	-0.048	29.471	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.786	-0.896	32.636	0.047	0.047	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.958	-0.983	34.450	0.049	0.049	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.844	-0.905	34.955	0.029	0.029	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.066	0.024	29.881	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.825	-0.898	33.012	0.067	0.067	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.762	0.873	35.486	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	155	ILE	0	0.028	0.035	32.187	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	156	ALA	0	0.028	0.020	32.819	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.847	0.910	34.169	-0.053	-0.053	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.803	0.896	37.117	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.069	0.037	33.206	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	161	LYS	1	0.867	0.927	36.849	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.764	-0.867	37.078	0.028	0.028	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.009	0.011	34.053	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	ALA	0	-0.054	-0.025	37.082	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.848	0.916	40.611	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	166	GLN	0	-0.005	0.005	36.769	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	167	ALA	0	-0.007	-0.005	37.999	0.000	0.000	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.003	0.008	39.861	0.001	0.001	0.000	0.000	0.000	0.000
163	A	169	MET	0	-0.076	-0.036	40.676	0.002	0.002	0.000	0.000	0.000	0.000
164	A	170	PRO	0	0.052	0.010	42.726	0.003	0.003	0.000	0.000	0.000	0.000
165	A	171	TRP	0	-0.021	0.015	44.234	0.001	0.001	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.055	-0.047	37.783	0.005	0.005	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.742	-0.845	39.540	0.056	0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)