FMO DATABASE

FMODB ID: JLM39

Calculation Name: 5IFG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IFG

Chain ID: A

ChEMBL ID:

UniProt ID: P67701

Base Structure: X-ray

Registration Date: 2023-06-21

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-792921.557057
FMO2-HF: Nuclear repulsion	752146.626234
FMO2-HF: Total energy	-40774.930824
FMO2-MP2: Total energy	-40894.137471

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.
-29.456	-16.168	23.349	-10.497	-26.138	-0.073

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 : -0.042 / q_NPA : -0.011

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	LEU	0	0.020	0.014	3.879	-0.244	1.412	-0.012	-0.678	-0.966	0.002
4	A	4	ILE	0	-0.042	-0.012	5.608	0.190	0.190	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.011	-0.025	8.750	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.044	0.018	9.448	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	7	LYN	0	0.084	0.088	11.383	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.043	0.042	12.790	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.021	0.004	9.571	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	LYN	0	-0.021	-0.003	13.438	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	11	ASH	0	-0.001	-0.060	16.108	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.022	-0.006	15.905	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.001	-0.010	16.776	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.943	-0.988	18.519	-0.093	-0.093	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.952	0.974	21.165	0.031	0.031	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.051	-0.020	20.085	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.018	-0.108	21.255	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.085	0.022	22.919	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.000	0.010	19.046	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.863	1.072	18.169	0.147	0.147	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.037	0.004	17.297	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.862	-0.941	16.020	-0.682	-0.682	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.022	0.001	13.875	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.029	-0.003	12.481	-0.108	-0.108	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.011	-0.005	12.175	-0.186	-0.186	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.013	0.010	7.970	-0.311	-0.311	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.054	0.006	7.685	-0.392	-0.392	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.021	-0.003	7.131	-0.789	-0.789	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.010	-0.001	7.474	-0.373	-0.373	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.038	-0.027	2.415	-1.038	-0.772	1.742	-0.400	-1.607	-0.001
31	A	31	ALA	0	-0.007	0.004	2.393	-6.557	-5.080	1.594	-1.244	-1.827	-0.016
32	A	32	LYS	1	0.807	0.910	3.410	1.145	1.768	0.012	-0.315	-0.321	-0.002
33	A	33	GLY	0	0.006	0.020	4.818	0.871	0.871	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.035	0.019	2.907	-6.477	-4.128	0.665	-1.177	-1.837	-0.008
35	A	35	PHE	0	-0.013	-0.018	2.664	-0.094	2.025	1.205	-0.649	-2.674	0.001
36	A	36	LYS	1	1.024	1.021	3.463	0.340	0.932	0.045	-0.250	-0.387	-0.002
37	A	37	LYS	1	0.981	0.998	6.249	0.690	0.690	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.036	0.028	6.365	-0.389	-0.389	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.891	-0.958	7.386	-0.552	-0.552	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.086	-0.052	6.452	-0.235	-0.235	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.025	0.003	3.674	-0.371	-0.086	0.003	-0.040	-0.248	0.000
42	A	42	LYS	1	0.945	0.965	6.553	0.479	0.479	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.010	0.013	10.188	0.079	0.079	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.020	-0.008	8.385	0.030	0.030	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.022	-0.025	6.316	0.150	0.150	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.045	0.037	10.936	0.078	0.078	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.058	-0.035	13.209	0.102	0.102	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.045	-0.004	6.980	0.064	0.064	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.860	-0.928	11.463	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.002	-0.007	11.030	0.070	0.070	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.040	-0.032	12.989	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.951	0.959	15.061	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.042	0.002	17.914	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.010	0.021	15.331	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.818	-0.921	13.370	0.572	0.572	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.901	0.952	7.968	-1.028	-1.028	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.016	-0.012	9.433	0.349	0.349	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.026	-0.013	7.709	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.021	0.003	10.576	0.062	0.062	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.002	-0.008	6.700	-0.092	-0.092	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.011	-0.010	12.407	0.087	0.087	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.018	0.008	13.912	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.053	0.014	15.810	0.054	0.054	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.042	0.026	18.858	0.037	0.037	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.058	-0.033	18.831	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.886	-0.935	19.825	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.038	-0.025	17.615	0.037	0.037	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.874	0.944	16.243	0.101	0.101	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.014	-0.009	10.726	0.024	0.024	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.036	0.042	12.516	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.020	-0.022	7.693	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.028	0.010	8.803	-0.106	-0.106	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.013	0.001	2.769	0.291	0.280	1.980	-0.323	-1.646	0.001
74	A	74	PHE	0	-0.072	-0.030	4.508	-2.061	-1.805	0.001	-0.064	-0.193	0.000
75	A	75	PHE	0	0.040	0.008	2.242	-0.259	1.338	1.065	-0.915	-1.746	-0.002
76	A	76	GLU	-1	-0.896	-0.942	3.310	0.684	0.536	-0.005	0.352	-0.199	0.000
77	A	77	SER	0	-0.081	-0.048	6.032	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.003	-0.024	2.471	-8.609	-5.372	4.868	-2.540	-5.565	-0.027
79	A	79	LYS	1	0.954	0.991	2.304	-1.107	-2.861	6.502	-1.387	-3.361	-0.021
80	A	80	CYS	0	-0.012	-0.017	2.295	-0.645	0.156	3.651	-1.016	-3.436	0.001
81	A	81	TYR	0	-0.011	0.004	4.193	-1.909	-1.966	0.033	0.149	-0.125	0.001
82	A	82	ILE	0	0.050	0.012	7.350	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.929	0.963	9.454	-0.633	-0.633	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.908	-0.961	12.953	0.085	0.085	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.029	-0.003	13.819	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	MET	0	0.009	0.030	16.185	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.037	0.019	19.371	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.040	0.003	21.756	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.918	0.985	22.670	0.029	0.029	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.881	-0.961	23.084	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.031	0.006	17.133	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.889	-0.941	22.070	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.038	-0.036	24.824	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.034	0.023	18.235	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.014	-0.008	20.341	0.022	0.022	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.016	-0.121	22.831	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.029	0.009	25.438	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.062	-0.023	21.849	0.029	0.029	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.887	1.043	22.916	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.017	0.009	23.192	-0.001	-0.001	0.000	0.000	0.000	0.000

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