FMO DATABASE

FMODB ID: 14MLZ

Calculation Name: 3K29-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K29

Chain ID: A

ChEMBL ID:

UniProt ID: O84677

Base Structure: X-ray

Registration Date: 2023-06-19

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1308210.641175
FMO2-HF: Nuclear repulsion	1239461.208622
FMO2-HF: Total energy	-68749.432553
FMO2-MP2: Total energy	-68950.237505

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.
2.77	5.057	0.804	-1.265	-1.827	0.004

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 : 0.040 / q_NPA : 0.016

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	ARG	1	0.873	0.930	2.151	-1.490	0.797	0.804	-1.265	-1.827	0.004
4	A	4	TYR	0	0.021	0.011	6.720	0.257	0.257	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.017	0.006	10.481	-0.186	-0.186	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.004	0.012	11.761	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.773	-0.871	10.590	-0.213	-0.213	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.020	0.002	11.860	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.002	0.001	14.742	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.030	-0.015	15.251	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.001	0.003	15.491	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.019	0.016	17.517	0.026	0.026	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.798	0.893	20.351	0.067	0.067	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.972	1.001	17.244	0.103	0.103	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.826	-0.916	20.570	-0.206	-0.206	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.745	0.846	23.267	0.090	0.090	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.013	0.013	25.363	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.848	-0.911	24.871	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.887	0.933	24.265	0.150	0.150	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.009	0.009	29.452	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.799	-0.879	29.984	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.930	0.969	31.703	0.106	0.106	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.013	-0.009	33.475	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.034	0.017	35.279	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.941	0.975	35.895	0.067	0.067	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.785	-0.855	37.718	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.842	0.910	39.217	0.053	0.053	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.820	0.876	38.996	0.034	0.034	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.816	0.876	42.044	0.057	0.057	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	-0.014	42.665	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.021	0.008	45.504	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.797	-0.886	46.938	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.017	-0.012	47.006	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.816	-0.869	49.687	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.034	0.014	51.113	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.849	-0.902	52.630	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.838	0.896	52.794	0.036	0.036	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.015	-0.013	55.813	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.757	0.837	52.474	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.804	-0.869	58.670	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.806	0.882	60.072	0.027	0.027	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.736	-0.866	60.821	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.005	-0.013	63.064	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.833	-0.890	64.282	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.724	0.826	64.912	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.781	-0.885	66.871	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.777	0.890	66.230	0.022	0.022	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.019	0.017	71.069	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.848	0.918	69.423	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.004	-0.027	71.908	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.003	0.018	75.087	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.011	-0.004	76.739	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.022	-0.020	75.421	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.018	-0.006	77.355	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.850	0.925	81.078	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.001	-0.006	80.479	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.917	0.966	79.708	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.112	0.067	83.587	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.044	-0.015	87.062	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.786	0.850	87.260	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.847	-0.932	86.243	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.051	-0.028	90.565	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.106	-0.059	91.072	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.847	-0.885	91.323	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.888	-0.934	94.667	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.029	0.007	96.776	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.017	-0.023	95.136	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.012	-0.028	98.227	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.047	0.006	97.394	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.844	-0.906	96.438	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.000	0.010	94.680	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.024	0.014	92.757	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.036	-0.020	91.625	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.966	0.989	90.749	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	MET	0	0.016	0.008	88.457	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.954	0.970	86.989	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.027	-0.002	86.421	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.011	-0.011	84.523	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.009	0.006	82.513	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.952	0.972	81.409	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.015	0.019	79.853	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.011	0.007	77.186	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.007	-0.001	76.679	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.001	0.015	75.920	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.052	0.035	73.873	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.001	-0.003	71.415	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.071	-0.050	71.175	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.895	-0.952	69.954	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.887	-0.937	67.637	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.767	-0.875	66.367	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.828	-0.889	65.051	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.817	0.897	63.709	0.020	0.020	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.028	-0.012	62.039	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.063	-0.044	60.883	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.847	0.896	59.898	0.020	0.020	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.066	-0.017	54.145	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.848	0.911	56.112	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.871	-0.912	55.726	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.029	-0.017	53.033	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.008	0.006	51.518	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.009	0.003	50.904	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.020	-0.013	49.896	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.007	-0.005	47.051	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.045	-0.033	46.046	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.969	0.986	45.699	0.017	0.017	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.836	-0.892	42.655	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.004	-0.003	40.775	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.859	-0.922	40.992	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.872	0.920	40.349	0.031	0.031	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.006	0.010	37.369	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.765	-0.855	36.176	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.010	0.027	36.396	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.768	-0.866	34.106	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.008	0.004	30.792	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.026	-0.021	31.311	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.789	0.873	31.613	0.031	0.031	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.745	0.850	27.822	0.050	0.050	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.915	0.934	26.848	0.034	0.034	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.936	0.982	26.800	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.802	-0.878	25.832	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.872	-0.957	20.881	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.759	-0.846	22.119	0.058	0.058	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.952	0.985	22.537	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.012	-0.005	18.288	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.786	0.852	18.078	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.023	0.021	17.938	0.025	0.025	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.048	-0.046	18.731	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.821	0.900	11.373	0.120	0.120	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.859	-0.921	14.037	0.234	0.234	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.877	-0.946	15.691	0.240	0.240	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.019	0.004	7.508	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.003	-0.005	10.106	0.088	0.088	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.955	0.979	12.113	-0.174	-0.174	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.787	-0.873	15.032	0.524	0.524	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.031	-0.004	9.555	0.054	0.054	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.016	-0.005	9.179	0.175	0.175	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.833	0.919	11.621	-0.462	-0.462	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.854	-0.904	12.637	0.717	0.717	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.909	-0.955	8.263	2.456	2.456	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.010	0.007	11.480	-0.097	-0.097	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.806	0.866	14.583	-0.677	-0.677	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.031	-0.024	12.704	-0.125	-0.125	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.922	-0.965	12.198	0.844	0.844	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-1.004	-0.990	14.716	0.353	0.353	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.813	0.893	16.992	-0.613	-0.613	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.886	-0.940	14.521	0.547	0.547	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.063	-0.037	16.811	-0.107	-0.107	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.879	-0.924	19.754	0.250	0.250	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.880	-0.939	20.733	0.363	0.363	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.011	-0.009	18.238	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.023	0.018	22.060	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.081	-0.051	24.865	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.003	0.000	22.656	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.011	0.002	23.600	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.016	0.020	27.268	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.021	-0.017	28.687	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.030	0.018	27.387	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	HIS	0	-0.075	-0.048	29.945	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.935	0.963	33.706	-0.138	-0.138	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.001	0.015	33.175	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.813	0.902	34.315	-0.116	-0.116	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.006	0.014	38.039	-0.005	-0.005	0.000	0.000	0.000	0.000

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