FMO DATABASE

FMODB ID: 981N2

Calculation Name: 4KT3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KT3

Chain ID: A

ChEMBL ID:

UniProt ID: Q4KC91

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1317905.136771
FMO2-HF: Nuclear repulsion	1261720.407373
FMO2-HF: Total energy	-56184.729398
FMO2-MP2: Total energy	-56347.258706

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:29:ALA)

Summations of interaction energy for fragment #1(A:29:ALA)

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.
-4.853	-1.372	0.111	-1.361	-2.231	0.004

Interaction energy analysis for fragmet #1(A:29:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.034

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	31	LEU	0	-0.002	-0.006	3.429	-3.563	-1.532	0.012	-0.967	-1.076	0.005
4	A	177	CYS	0	-0.023	0.007	3.304	-1.307	-0.126	0.100	-0.371	-0.910	-0.001
5	A	33	ASN	0	0.042	0.020	4.503	-0.298	-0.029	-0.001	-0.023	-0.245	0.000
6	A	34	ASN	0	-0.075	-0.015	6.673	0.233	0.233	0.000	0.000	0.000	0.000
7	A	35	ILE	0	0.128	0.049	9.177	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	36	SER	0	0.053	0.045	11.347	0.017	0.017	0.000	0.000	0.000	0.000
9	A	37	ALA	0	-0.021	-0.021	10.668	0.014	0.014	0.000	0.000	0.000	0.000
10	A	38	VAL	0	0.031	0.010	7.793	0.027	0.027	0.000	0.000	0.000	0.000
11	A	39	THR	0	-0.022	-0.014	10.644	0.013	0.013	0.000	0.000	0.000	0.000
12	A	40	PHE	0	-0.001	0.012	14.204	0.017	0.017	0.000	0.000	0.000	0.000
13	A	41	VAL	0	0.013	-0.004	11.132	0.019	0.019	0.000	0.000	0.000	0.000
14	A	42	SER	0	-0.064	-0.052	12.161	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	43	LYS	1	0.886	0.962	14.335	0.127	0.127	0.000	0.000	0.000	0.000
16	A	44	TYR	0	0.045	0.007	17.338	0.009	0.009	0.000	0.000	0.000	0.000
17	A	45	LYS	1	0.930	0.970	12.065	0.378	0.378	0.000	0.000	0.000	0.000
18	A	46	ALA	0	0.017	0.012	17.267	0.016	0.016	0.000	0.000	0.000	0.000
19	A	47	VAL	0	-0.004	-0.011	20.043	0.013	0.013	0.000	0.000	0.000	0.000
20	A	48	CYS	0	-0.058	-0.019	19.690	0.015	0.015	0.000	0.000	0.000	0.000
21	A	49	GLN	0	-0.016	-0.014	19.845	0.004	0.004	0.000	0.000	0.000	0.000
22	A	50	PRO	0	0.044	0.028	22.068	0.009	0.009	0.000	0.000	0.000	0.000
23	A	51	ILE	0	-0.009	-0.007	25.149	0.007	0.007	0.000	0.000	0.000	0.000
24	A	52	ALA	0	0.007	-0.001	22.180	0.008	0.008	0.000	0.000	0.000	0.000
25	A	53	ASP	-1	-0.815	-0.897	24.140	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	54	GLN	0	-0.045	-0.007	25.993	0.007	0.007	0.000	0.000	0.000	0.000
27	A	55	LEU	0	-0.051	-0.016	26.642	0.004	0.004	0.000	0.000	0.000	0.000
28	A	56	ASP	-1	-0.840	-0.913	26.775	0.037	0.037	0.000	0.000	0.000	0.000
29	A	57	LEU	0	-0.039	-0.019	22.694	0.011	0.011	0.000	0.000	0.000	0.000
30	A	58	PRO	0	-0.021	0.005	18.550	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	59	VAL	0	0.060	0.032	16.587	0.008	0.008	0.000	0.000	0.000	0.000
32	A	60	GLU	-1	-0.785	-0.892	14.426	0.071	0.071	0.000	0.000	0.000	0.000
33	A	61	ASN	0	-0.029	-0.025	16.196	0.028	0.028	0.000	0.000	0.000	0.000
34	A	62	LEU	0	-0.002	0.013	19.105	0.004	0.004	0.000	0.000	0.000	0.000
35	A	63	LEU	0	0.004	-0.008	14.767	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	64	GLY	0	0.008	-0.007	16.124	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	65	LEU	0	-0.003	0.011	16.965	0.010	0.010	0.000	0.000	0.000	0.000
38	A	66	ALA	0	0.045	0.032	19.752	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	67	ALA	0	-0.063	-0.011	15.768	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	68	GLN	0	-0.045	-0.041	17.813	0.017	0.017	0.000	0.000	0.000	0.000
41	A	69	GLU	-1	-0.873	-0.924	19.736	0.055	0.055	0.000	0.000	0.000	0.000
42	A	70	SER	0	-0.035	-0.035	20.601	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	71	GLN	0	-0.022	-0.011	19.139	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	72	TYR	0	-0.028	-0.007	12.364	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	73	GLY	0	0.016	0.001	17.308	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	74	THR	0	-0.071	-0.036	18.807	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	75	GLY	0	0.062	0.038	21.588	0.003	0.003	0.000	0.000	0.000	0.000
48	A	76	ARG	1	0.797	0.867	24.520	0.002	0.002	0.000	0.000	0.000	0.000
49	A	77	ILE	0	0.031	0.017	28.019	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	78	ALA	0	0.011	0.014	24.161	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	79	ARG	1	0.831	0.903	24.231	0.029	0.029	0.000	0.000	0.000	0.000
52	A	80	GLU	-1	-0.817	-0.901	26.742	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	81	LEU	0	-0.041	-0.017	29.928	0.000	0.000	0.000	0.000	0.000	0.000
54	A	82	ASN	0	-0.029	-0.002	27.721	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	83	ASN	0	-0.015	-0.016	28.437	0.002	0.002	0.000	0.000	0.000	0.000
56	A	84	TYR	0	0.008	-0.009	22.084	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	85	PHE	0	0.022	0.007	23.019	0.004	0.004	0.000	0.000	0.000	0.000
58	A	86	SER	0	-0.003	0.018	26.109	0.003	0.003	0.000	0.000	0.000	0.000
59	A	87	MET	0	-0.024	0.011	28.454	0.006	0.006	0.000	0.000	0.000	0.000
60	A	88	HIS	0	0.074	0.021	31.332	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	89	ALA	0	-0.054	-0.005	34.636	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	90	PRO	0	-0.059	-0.038	37.527	0.002	0.002	0.000	0.000	0.000	0.000
63	A	91	ALA	0	0.044	0.014	34.445	0.002	0.002	0.000	0.000	0.000	0.000
64	A	92	PRO	0	0.049	0.020	35.295	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	93	LEU	0	-0.006	-0.006	33.452	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	94	GLN	0	0.010	0.024	35.711	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	95	ILE	0	-0.006	-0.005	35.573	0.000	0.000	0.000	0.000	0.000	0.000
68	A	96	GLY	0	-0.005	-0.006	37.953	0.000	0.000	0.000	0.000	0.000	0.000
69	A	97	ALA	0	-0.032	-0.021	37.461	0.001	0.001	0.000	0.000	0.000	0.000
70	A	98	GLU	-1	-0.803	-0.882	35.561	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	99	ALA	0	0.034	0.034	36.795	0.002	0.002	0.000	0.000	0.000	0.000
72	A	100	PRO	0	0.008	0.018	33.142	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	101	LEU	0	-0.011	-0.036	30.934	0.001	0.001	0.000	0.000	0.000	0.000
74	A	102	GLY	0	0.069	0.055	35.256	0.002	0.002	0.000	0.000	0.000	0.000
75	A	103	ASN	0	0.011	0.005	36.704	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	104	ALA	0	-0.005	-0.019	38.976	0.002	0.002	0.000	0.000	0.000	0.000
77	A	105	SER	0	-0.036	0.003	40.155	0.000	0.000	0.000	0.000	0.000	0.000
78	A	106	ILE	0	-0.003	-0.004	36.282	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	107	LYS	1	0.938	0.968	37.810	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	108	VAL	0	0.021	0.012	32.285	0.002	0.002	0.000	0.000	0.000	0.000
81	A	109	ALA	0	0.013	0.007	33.491	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	110	LYS	1	0.876	0.947	33.088	0.012	0.012	0.000	0.000	0.000	0.000
83	A	111	PHE	0	0.004	-0.008	30.634	0.001	0.001	0.000	0.000	0.000	0.000
84	A	112	ASP	-1	-0.764	-0.877	32.715	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	113	SER	0	-0.026	-0.018	28.412	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	114	PHE	0	0.058	0.026	20.881	0.005	0.005	0.000	0.000	0.000	0.000
87	A	115	GLN	0	0.063	0.030	25.689	0.008	0.008	0.000	0.000	0.000	0.000
88	A	116	LYS	1	0.885	0.940	27.286	0.031	0.031	0.000	0.000	0.000	0.000
89	A	117	SER	0	-0.005	0.000	26.831	0.006	0.006	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.003	-0.004	25.171	0.007	0.007	0.000	0.000	0.000	0.000
91	A	119	GLN	0	0.004	-0.015	27.071	0.006	0.006	0.000	0.000	0.000	0.000
92	A	120	SER	0	-0.023	-0.013	30.326	0.005	0.005	0.000	0.000	0.000	0.000
93	A	121	PHE	0	0.029	0.001	26.053	0.004	0.004	0.000	0.000	0.000	0.000
94	A	122	ALA	0	0.003	-0.002	28.975	0.005	0.005	0.000	0.000	0.000	0.000
95	A	123	SER	0	-0.043	-0.019	30.417	0.002	0.002	0.000	0.000	0.000	0.000
96	A	124	SER	0	-0.054	-0.026	33.214	0.001	0.001	0.000	0.000	0.000	0.000
97	A	125	PHE	0	0.027	0.000	30.271	0.002	0.002	0.000	0.000	0.000	0.000
98	A	126	GLY	0	0.062	0.030	30.027	0.005	0.005	0.000	0.000	0.000	0.000
99	A	127	THR	0	-0.038	-0.035	31.106	0.002	0.002	0.000	0.000	0.000	0.000
100	A	128	ALA	0	-0.010	0.000	32.373	0.002	0.002	0.000	0.000	0.000	0.000
101	A	129	VAL	0	-0.018	-0.009	27.165	0.006	0.006	0.000	0.000	0.000	0.000
102	A	130	ARG	1	0.874	0.938	27.857	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	131	GLY	0	0.048	0.030	27.739	0.003	0.003	0.000	0.000	0.000	0.000
104	A	132	GLN	0	-0.077	-0.020	26.393	0.011	0.011	0.000	0.000	0.000	0.000
105	A	133	ARG	1	0.907	0.916	21.503	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	134	ASP	-1	-0.803	-0.894	21.090	0.174	0.174	0.000	0.000	0.000	0.000
107	A	135	PRO	0	0.018	0.006	17.234	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	136	MET	0	-0.022	0.001	20.200	0.002	0.002	0.000	0.000	0.000	0.000
109	A	137	ALA	0	0.005	0.001	22.694	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	138	PHE	0	-0.004	-0.005	21.762	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	139	ALA	0	0.011	0.006	22.538	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.007	-0.020	24.525	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	141	ALA	0	-0.028	-0.003	27.610	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	142	LEU	0	-0.007	0.003	24.676	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	143	VAL	0	-0.009	-0.001	28.139	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	144	ARG	1	0.901	0.959	30.242	-0.073	-0.073	0.000	0.000	0.000	0.000
117	A	145	SER	0	-0.091	-0.046	31.159	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	146	GLY	0	0.038	0.019	33.308	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	147	TYR	0	-0.042	-0.025	26.288	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	148	ASN	0	-0.048	-0.033	27.531	0.006	0.006	0.000	0.000	0.000	0.000
121	A	149	THR	0	0.062	0.022	30.581	0.003	0.003	0.000	0.000	0.000	0.000
122	A	150	GLY	0	-0.026	-0.007	29.335	0.003	0.003	0.000	0.000	0.000	0.000
123	A	151	ASN	0	-0.007	-0.019	30.044	0.009	0.009	0.000	0.000	0.000	0.000
124	A	152	ALA	0	0.012	0.033	32.717	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	153	LYS	1	0.960	0.965	25.725	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	154	THR	0	-0.014	-0.014	29.283	0.010	0.010	0.000	0.000	0.000	0.000
127	A	155	GLY	0	0.042	0.024	28.721	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	156	GLY	0	-0.013	0.008	24.372	0.006	0.006	0.000	0.000	0.000	0.000
129	A	157	ARG	1	0.851	0.897	18.977	-0.295	-0.295	0.000	0.000	0.000	0.000
130	A	158	ASP	-1	-0.804	-0.876	20.011	0.273	0.273	0.000	0.000	0.000	0.000
131	A	159	GLY	0	0.034	0.011	23.192	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	160	PHE	0	-0.012	-0.016	23.401	0.018	0.018	0.000	0.000	0.000	0.000
133	A	161	ALA	0	0.042	0.008	22.876	0.007	0.007	0.000	0.000	0.000	0.000
134	A	162	ARG	1	0.856	0.896	16.477	-0.323	-0.323	0.000	0.000	0.000	0.000
135	A	163	TYR	0	0.006	0.017	18.747	0.038	0.038	0.000	0.000	0.000	0.000
136	A	164	LEU	0	0.030	0.011	17.919	0.019	0.019	0.000	0.000	0.000	0.000
137	A	165	ALA	0	0.014	-0.002	17.664	0.005	0.005	0.000	0.000	0.000	0.000
138	A	166	ASP	-1	-0.785	-0.872	14.473	0.446	0.446	0.000	0.000	0.000	0.000
139	A	167	ILE	0	-0.032	-0.001	13.124	0.065	0.065	0.000	0.000	0.000	0.000
140	A	168	ILE	0	-0.014	0.004	13.333	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	169	ILE	0	-0.018	-0.006	10.655	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	170	ALA	0	-0.025	-0.015	8.982	0.067	0.067	0.000	0.000	0.000	0.000
143	A	171	VAL	0	-0.018	-0.016	8.783	-0.084	-0.084	0.000	0.000	0.000	0.000
144	A	172	ARG	1	0.902	0.917	10.518	-0.300	-0.300	0.000	0.000	0.000	0.000
145	A	173	GLY	0	-0.011	-0.002	6.723	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	174	ARG	1	0.885	0.917	6.304	-0.411	-0.411	0.000	0.000	0.000	0.000
147	A	175	MET	0	-0.049	-0.008	7.580	-0.128	-0.128	0.000	0.000	0.000	0.000
148	A	176	ALA	0	0.003	0.016	6.416	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ALA)