FMO DATABASE

FMODB ID: 6YK7Z

Calculation Name: 5IJA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IJA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NKS1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1396146.02921
FMO2-HF: Nuclear repulsion	1339155.97409
FMO2-HF: Total energy	-56990.05512
FMO2-MP2: Total energy	-57156.711737

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.
-11.908	-1.649	8.743	-6.268	-12.734	-0.024

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 : -0.014 / q_NPA : 0.009

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	VAL	0	-0.008	-0.015	3.244	0.241	3.786	1.065	-1.620	-2.990	0.000
4	A	4	LEU	0	-0.004	0.003	5.440	-0.648	-0.630	-0.001	-0.015	-0.002	0.000
5	A	5	ILE	0	0.000	0.005	8.933	0.112	0.112	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.026	-0.018	11.285	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.037	0.026	14.247	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.051	-0.024	17.308	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.071	0.017	20.205	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.019	-0.027	23.890	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.773	-0.861	27.119	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.019	-0.016	28.411	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.025	0.015	30.730	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.894	0.938	31.092	0.018	0.018	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.681	-0.822	28.374	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.831	-0.914	26.687	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.004	0.014	25.293	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.020	-0.016	23.673	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.021	0.012	19.755	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.003	0.008	19.335	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.831	0.902	20.813	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.005	0.005	17.631	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.001	16.157	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.751	0.809	16.900	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.040	0.027	17.898	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.045	-0.022	12.206	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.018	0.003	14.621	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.985	-0.981	16.446	-0.129	-0.129	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.790	0.884	14.914	0.136	0.136	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.003	0.016	14.734	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.128	-0.083	8.908	-0.097	-0.097	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.004	-0.003	9.338	0.070	0.070	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.005	0.001	11.106	0.098	0.098	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.004	0.008	13.952	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.802	-0.874	16.270	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	0.002	16.976	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.007	0.002	19.748	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.010	-0.009	22.466	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.876	-0.930	22.868	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.013	0.007	16.524	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.024	0.011	19.365	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.845	0.919	20.124	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.007	0.003	13.301	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.022	-0.009	16.680	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.048	-0.019	18.962	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.027	-0.013	13.573	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.032	-0.026	8.018	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.009	-0.005	9.630	0.053	0.053	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.000	-0.010	9.788	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.855	-0.920	6.008	-0.202	-0.202	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.761	-0.853	2.699	-3.032	-0.631	1.639	-1.539	-2.500	-0.008
52	A	52	ARG	1	0.797	0.883	2.639	-4.998	-3.356	5.411	-2.102	-4.951	-0.007
53	A	53	ILE	0	-0.004	0.002	4.263	-0.153	-0.029	0.004	0.006	-0.134	0.000
54	A	54	VAL	0	0.000	-0.010	7.326	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.005	0.013	9.916	-0.081	-0.081	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.011	-0.008	13.340	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.741	-0.872	16.216	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.027	0.011	19.815	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.020	-0.019	21.726	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.009	0.013	24.780	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.002	-0.045	26.254	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.808	-0.890	28.394	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.801	0.911	25.137	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.035	-0.018	24.728	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.872	0.931	27.913	0.015	0.015	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.040	-0.009	29.018	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.000	0.003	26.942	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.916	-0.920	24.441	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.035	-0.025	18.765	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.045	-0.006	19.501	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.057	-0.055	10.761	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.023	0.019	14.745	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.002	-0.011	10.093	0.021	0.021	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.034	0.015	10.827	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.861	-0.951	12.065	0.032	0.032	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.810	-0.909	15.387	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.024	0.005	12.135	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.038	0.006	14.902	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.979	-0.986	19.016	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.832	0.929	19.289	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.017	-0.022	18.926	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.812	0.919	21.345	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.020	-0.007	25.298	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.814	-0.880	23.908	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.018	0.002	21.428	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.827	0.898	24.539	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.016	-0.012	21.667	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.007	0.005	24.248	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.053	-0.024	22.623	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.047	0.011	15.810	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.013	-0.009	20.665	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.003	0.012	23.153	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.023	-0.010	19.329	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.022	-0.004	18.676	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.855	-0.927	19.653	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.001	-0.012	21.395	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.004	-0.003	13.522	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.923	0.959	16.726	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.008	0.002	18.580	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.012	-0.004	16.841	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.056	-0.025	11.901	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.049	-0.022	15.794	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.042	-0.015	18.342	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.768	-0.865	13.802	0.092	0.092	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.779	-0.876	13.906	0.083	0.083	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.800	0.893	9.860	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.044	0.025	9.230	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.805	0.886	10.694	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.790	0.880	9.116	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.009	0.037	5.644	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.789	-0.873	2.989	-2.662	-1.531	0.252	-0.471	-0.912	-0.005
112	A	112	ILE	0	-0.002	-0.005	5.392	0.409	0.472	-0.001	0.000	-0.062	0.000
113	A	113	HIS	0	-0.003	-0.016	6.286	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.012	-0.007	10.287	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.005	-0.005	12.396	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.019	0.010	15.972	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.018	-0.014	19.760	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.027	-0.014	22.506	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.018	0.009	25.962	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.755	0.867	28.312	0.016	0.016	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.868	-0.946	31.902	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.019	-0.008	29.736	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.851	-0.929	32.362	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.032	-0.026	34.546	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.026	-0.023	34.854	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.012	-0.007	31.485	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.838	-0.900	30.628	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.025	-0.008	25.643	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.005	-0.024	30.243	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.841	-0.931	29.951	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.816	-0.908	29.461	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.015	0.009	25.828	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.748	0.885	25.335	0.030	0.030	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.009	-0.004	24.711	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.057	0.027	23.218	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.020	-0.021	20.975	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.017	0.000	19.666	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.850	0.907	18.832	0.040	0.040	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.040	0.012	17.092	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.018	0.013	15.161	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.819	-0.881	14.068	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.036	-0.015	12.597	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.059	0.021	10.810	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.770	-0.863	9.307	-0.190	-0.190	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.783	0.903	9.280	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.002	0.013	6.720	-0.095	-0.095	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.015	0.020	4.774	0.352	0.491	-0.001	-0.005	-0.133	0.000
148	A	148	LYS	1	0.815	0.913	2.770	-0.310	0.886	0.375	-0.522	-1.050	-0.004

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