FMO DATABASE

FMODB ID: 72KRK

Calculation Name: 1C3K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C3K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZQY5

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	OptH
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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1230983.126396
FMO2-HF: Nuclear repulsion	1178640.798089
FMO2-HF: Total energy	-52342.328307
FMO2-MP2: Total energy	-52497.845761

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:5:ASP)

Summations of interaction energy for fragment #1(A:5: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.
-103.314	-92.071	3.279	-6.913	-7.61	0.065

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.887 / q_NPA : -0.960

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	7	ALA	0	-0.013	-0.007	3.413	-12.478	-9.814	0.005	-1.300	-1.370	0.005
4	A	8	VAL	0	-0.008	0.005	5.232	-5.629	-5.629	0.000	0.000	0.000	0.000
5	A	9	GLN	0	-0.037	-0.021	7.208	-0.750	-0.750	0.000	0.000	0.000	0.000
6	A	10	ALA	0	-0.002	0.005	9.585	-2.336	-2.336	0.000	0.000	0.000	0.000
7	A	11	GLY	0	0.045	0.038	12.598	0.308	0.308	0.000	0.000	0.000	0.000
8	A	12	PRO	0	-0.072	-0.054	15.163	0.500	0.500	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.016	0.001	15.367	-0.597	-0.597	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.037	-0.001	20.077	0.358	0.358	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.002	0.002	22.535	-0.384	-0.384	0.000	0.000	0.000	0.000
12	A	16	ASN	0	-0.061	-0.042	21.738	1.185	1.185	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.025	0.031	22.801	0.002	0.002	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.047	0.023	21.493	0.657	0.657	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.912	0.941	18.437	-14.551	-14.551	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.885	0.940	12.413	-21.669	-21.669	0.000	0.000	0.000	0.000
17	A	21	TRP	0	-0.033	0.007	11.196	0.642	0.642	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.020	-0.016	5.075	0.036	0.084	-0.001	-0.002	-0.045	0.000
19	A	23	GLN	0	-0.042	-0.018	7.671	-3.271	-3.271	0.000	0.000	0.000	0.000
20	A	24	THR	0	0.026	0.011	2.267	-22.364	-17.740	2.397	-3.556	-3.465	0.047
21	A	25	ALA	0	0.005	0.007	4.570	-5.832	-5.829	-0.001	-0.012	0.011	0.000
22	A	26	HIS	0	-0.016	-0.004	3.383	-2.412	-1.371	0.040	-0.447	-0.634	0.003
23	A	27	GLY	0	-0.006	-0.002	3.435	-10.367	-9.722	0.009	-0.340	-0.315	0.003
24	A	28	GLY	0	-0.035	-0.017	5.268	-5.800	-5.769	-0.001	-0.001	-0.028	0.000
25	A	29	LYS	1	0.823	0.904	7.483	-18.937	-18.937	0.000	0.000	0.000	0.000
26	A	30	ILE	0	0.016	0.004	7.835	-0.674	-0.674	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.012	-0.027	10.533	-1.020	-1.020	0.000	0.000	0.000	0.000
28	A	32	SER	0	0.035	0.018	14.144	-2.070	-2.070	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.036	0.006	14.227	1.439	1.439	0.000	0.000	0.000	0.000
30	A	34	ILE	0	-0.009	0.000	16.556	-1.190	-1.190	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.033	0.008	19.036	0.571	0.571	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.907	0.972	21.178	-13.837	-13.837	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.011	0.002	24.316	0.203	0.203	0.000	0.000	0.000	0.000
34	A	38	GLY	0	-0.010	-0.020	26.039	-0.377	-0.377	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.009	0.021	29.610	0.029	0.029	0.000	0.000	0.000	0.000
36	A	40	CYS	0	-0.045	-0.003	26.552	0.098	0.098	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.006	0.005	20.658	-0.167	-0.167	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.033	-0.003	23.488	0.242	0.242	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.051	-0.037	20.907	0.323	0.323	0.000	0.000	0.000	0.000
40	A	44	ILE	0	0.009	0.018	15.618	-0.346	-0.346	0.000	0.000	0.000	0.000
41	A	45	GLN	0	-0.052	-0.028	15.604	-0.522	-0.522	0.000	0.000	0.000	0.000
42	A	46	PHE	0	0.013	-0.006	11.584	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	47	VAL	0	0.034	0.037	13.571	0.181	0.181	0.000	0.000	0.000	0.000
44	A	48	TYR	0	-0.018	-0.012	8.626	1.250	1.250	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.947	0.988	10.657	-20.279	-20.279	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.696	-0.817	8.783	27.595	27.595	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.965	0.948	8.839	-29.070	-29.070	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.949	-0.946	11.229	20.081	20.081	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.097	-0.065	13.217	-1.456	-1.456	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.003	0.010	13.771	-1.563	-1.563	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.972	-1.003	13.115	19.059	19.059	0.000	0.000	0.000	0.000
52	A	56	TYR	0	-0.070	-0.043	11.526	-0.662	-0.662	0.000	0.000	0.000	0.000
53	A	57	HIS	0	0.005	-0.003	13.547	0.244	0.244	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.018	0.002	11.705	0.401	0.401	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.029	0.010	13.313	-1.757	-1.757	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.900	0.953	15.670	-14.198	-14.198	0.000	0.000	0.000	0.000
57	A	61	PHE	0	0.020	0.020	12.289	0.201	0.201	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.073	0.046	17.586	-0.260	-0.260	0.000	0.000	0.000	0.000
59	A	63	VAL	0	-0.056	-0.037	21.198	0.230	0.230	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.013	0.026	23.710	-0.484	-0.484	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.000	-0.011	25.375	0.461	0.461	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.887	-0.941	27.687	10.327	10.327	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.866	0.948	27.803	-11.038	-11.038	0.000	0.000	0.000	0.000
64	A	68	ALA	0	-0.058	-0.058	23.917	0.400	0.400	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.905	-0.952	24.214	11.369	11.369	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.005	-0.008	19.997	0.746	0.746	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.060	-0.011	18.214	-0.686	-0.686	0.000	0.000	0.000	0.000
68	A	72	THR	0	0.022	-0.016	18.525	0.661	0.661	0.000	0.000	0.000	0.000
69	A	73	PHE	0	-0.084	-0.039	14.350	-0.468	-0.468	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.071	0.038	18.576	0.060	0.060	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.904	-0.974	18.028	15.158	15.158	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.910	-0.947	17.276	15.178	15.178	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.773	-0.825	17.903	14.767	14.767	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.893	-0.962	12.401	23.734	23.734	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.013	-0.009	11.971	-1.145	-1.145	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.034	-0.031	13.357	0.917	0.917	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.005	-0.006	15.619	-0.194	-0.194	0.000	0.000	0.000	0.000
78	A	82	ILE	0	-0.007	0.037	14.442	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.043	-0.022	16.952	-0.396	-0.396	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.065	0.018	20.224	0.252	0.252	0.000	0.000	0.000	0.000
81	A	85	THR	0	-0.006	0.028	22.822	-0.441	-0.441	0.000	0.000	0.000	0.000
82	A	86	PHE	0	-0.008	0.008	23.852	0.449	0.449	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.011	-0.003	25.870	-0.447	-0.447	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.026	-0.012	28.746	0.267	0.267	0.000	0.000	0.000	0.000
85	A	89	TYR	0	0.024	0.003	29.089	-0.206	-0.206	0.000	0.000	0.000	0.000
86	A	90	TYR	0	-0.007	-0.004	31.067	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	HIS	0	0.000	-0.007	33.147	0.207	0.207	0.000	0.000	0.000	0.000
88	A	92	MET	0	0.020	0.027	28.291	0.257	0.257	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.033	-0.013	25.871	-0.184	-0.184	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.011	0.013	24.216	0.417	0.417	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.033	0.015	19.811	-0.352	-0.352	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.003	-0.008	23.294	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	97	SER	0	0.007	-0.018	24.654	-0.229	-0.229	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.001	-0.004	18.363	0.581	0.581	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.009	0.007	21.052	-0.810	-0.810	0.000	0.000	0.000	0.000
96	A	100	PHE	0	0.006	0.003	14.698	0.676	0.676	0.000	0.000	0.000	0.000
97	A	101	GLN	0	-0.009	0.005	18.275	-1.005	-1.005	0.000	0.000	0.000	0.000
98	A	102	THR	0	0.015	-0.017	17.109	0.906	0.906	0.000	0.000	0.000	0.000
99	A	103	ASN	0	-0.041	-0.017	18.290	-0.201	-0.201	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.868	0.943	19.983	-14.163	-14.163	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.920	0.960	21.823	-13.005	-13.005	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.044	0.030	21.824	0.737	0.737	0.000	0.000	0.000	0.000
103	A	107	TYR	0	-0.076	-0.067	20.438	-0.805	-0.805	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.047	0.041	22.875	0.509	0.509	0.000	0.000	0.000	0.000
105	A	109	PRO	0	-0.048	-0.040	25.081	-0.321	-0.321	0.000	0.000	0.000	0.000
106	A	110	PHE	0	0.017	0.013	21.651	-0.167	-0.167	0.000	0.000	0.000	0.000
107	A	111	GLY	0	0.019	0.003	25.267	0.327	0.327	0.000	0.000	0.000	0.000
108	A	112	THR	0	-0.022	-0.033	27.185	-0.508	-0.508	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.019	-0.010	28.276	0.250	0.250	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.028	-0.014	28.897	-0.432	-0.432	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.021	-0.017	30.558	0.123	0.123	0.000	0.000	0.000	0.000
112	A	116	SER	0	0.001	0.012	27.582	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	117	SER	0	0.025	0.009	25.690	0.359	0.359	0.000	0.000	0.000	0.000
114	A	118	PHE	0	0.002	0.009	18.337	0.007	0.007	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.012	-0.024	20.148	0.159	0.159	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.015	0.008	12.639	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	121	PRO	0	0.040	0.010	15.864	0.906	0.906	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.019	-0.002	10.643	0.306	0.306	0.000	0.000	0.000	0.000
119	A	123	THR	0	-0.022	-0.003	15.055	-0.738	-0.738	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.938	0.937	13.984	-17.426	-17.426	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.009	0.030	10.552	0.468	0.468	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.910	0.948	8.333	-24.616	-24.616	0.000	0.000	0.000	0.000
123	A	127	PHE	0	0.021	0.011	7.613	1.977	1.977	0.000	0.000	0.000	0.000
124	A	128	ALA	0	0.004	0.015	3.156	-2.557	-1.198	0.163	-0.810	-0.713	0.007
125	A	129	GLY	0	0.032	-0.008	5.068	3.676	3.850	-0.001	-0.004	-0.168	0.000
126	A	130	PHE	0	-0.031	-0.005	7.090	-2.930	-2.930	0.000	0.000	0.000	0.000
127	A	131	PHE	0	-0.005	0.002	9.169	2.690	2.690	0.000	0.000	0.000	0.000
128	A	132	GLY	0	0.059	0.028	11.133	-1.705	-1.705	0.000	0.000	0.000	0.000
129	A	133	ASN	0	-0.022	0.018	14.602	1.780	1.780	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.023	-0.004	17.510	-0.188	-0.188	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.063	0.015	19.639	0.139	0.139	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.892	-0.933	22.667	11.957	11.957	0.000	0.000	0.000	0.000
133	A	137	VAL	0	-0.034	-0.024	23.827	-0.081	-0.081	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.016	0.006	17.160	0.636	0.636	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.859	-0.939	20.694	13.831	13.831	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.012	-0.018	18.197	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	141	ILE	0	-0.001	-0.002	14.250	0.754	0.754	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.057	0.018	13.897	-1.398	-1.398	0.000	0.000	0.000	0.000
139	A	143	GLY	0	-0.033	-0.004	10.746	0.751	0.751	0.000	0.000	0.000	0.000
140	A	144	VAL	0	-0.008	0.019	4.535	-1.244	-1.089	-0.001	-0.036	-0.118	0.000
141	A	145	VAL	0	-0.035	-0.019	6.598	1.210	1.210	0.000	0.000	0.000	0.000
142	A	146	VAL	0	0.036	0.018	2.435	1.307	1.806	0.670	-0.405	-0.765	0.000
143	A	147	PRO	0	0.018	0.007	5.802	-4.219	-4.219	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)