FMO DATABASE

FMODB ID: 9MM92

Calculation Name: 8I1B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 8I1B

Chain ID: A

ChEMBL ID:

UniProt ID: P10749

Base Structure: X-ray

Registration Date: 2023-09-27

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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1435563.325112
FMO2-HF: Nuclear repulsion	1376802.684817
FMO2-HF: Total energy	-58760.640294
FMO2-MP2: Total energy	-58932.284152

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:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-11.624	-4.073	9.736	-7.362	-9.924	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.046

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	HIS	0	0.022	0.020	2.986	1.003	3.035	0.156	-0.694	-1.494	0.001
4	A	8	TYR	0	0.024	-0.003	5.767	-0.040	-0.040	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.919	0.962	9.140	0.542	0.542	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.019	0.003	12.155	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	11	ARG	1	0.874	0.925	14.631	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.707	-0.807	18.400	0.350	0.350	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.892	-0.963	20.966	0.237	0.237	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.083	-0.030	23.512	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.055	-0.034	22.810	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.806	0.920	22.911	-0.333	-0.333	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.015	-0.031	18.954	0.010	0.010	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.003	0.000	15.473	0.012	0.012	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.035	0.013	16.904	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.005	-0.006	13.929	0.091	0.091	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.043	-0.040	17.338	-0.102	-0.102	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.894	-0.976	20.034	0.336	0.336	0.000	0.000	0.000	0.000
19	A	23	PRO	0	-0.008	0.026	20.485	0.022	0.022	0.000	0.000	0.000	0.000
20	A	24	TYR	0	-0.072	-0.035	15.104	0.024	0.024	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.872	-0.930	17.853	0.584	0.584	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.013	-0.012	13.621	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.946	0.983	17.898	-0.416	-0.416	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.003	0.019	19.929	0.020	0.020	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.044	-0.039	21.904	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	30	HIS	0	0.042	0.028	23.369	0.004	0.004	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.054	-0.013	20.842	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	32	ASN	0	0.024	-0.003	24.564	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.033	0.011	23.576	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	34	GLN	0	-0.001	-0.002	23.491	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	35	ASN	0	0.040	0.038	23.337	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	36	ILE	0	0.002	0.002	18.296	0.029	0.029	0.000	0.000	0.000	0.000
33	A	37	ASN	0	-0.081	-0.071	17.942	0.032	0.032	0.000	0.000	0.000	0.000
34	A	38	GLN	0	0.031	0.012	17.464	0.025	0.025	0.000	0.000	0.000	0.000
35	A	39	GLN	0	-0.023	0.007	15.391	0.010	0.010	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.034	-0.005	11.375	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.069	-0.026	7.525	-0.136	-0.136	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.032	0.003	7.716	0.283	0.283	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.018	-0.025	2.173	-3.683	-2.467	1.760	-1.172	-1.804	0.006
40	A	44	MET	0	-0.013	0.010	4.043	2.322	3.031	0.001	-0.120	-0.590	0.000
41	A	45	SER	0	-0.022	-0.019	2.171	-4.061	-2.916	5.443	-3.461	-3.128	-0.028
42	A	46	PHE	0	0.029	0.019	3.897	-0.663	-0.480	0.009	-0.094	-0.098	0.000
43	A	47	VAL	0	-0.017	-0.007	7.309	0.221	0.221	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.059	-0.046	9.791	-0.313	-0.313	0.000	0.000	0.000	0.000
45	A	49	GLY	0	0.060	0.037	13.255	0.096	0.096	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.944	-0.980	15.458	0.762	0.762	0.000	0.000	0.000	0.000
47	A	51	PRO	0	-0.082	-0.065	18.062	0.039	0.039	0.000	0.000	0.000	0.000
48	A	52	SER	0	0.047	0.035	19.131	0.029	0.029	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.130	-0.059	20.162	0.016	0.016	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.821	-0.909	19.221	0.394	0.394	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.957	0.974	16.481	-0.628	-0.628	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.050	-0.014	10.644	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.036	0.047	12.205	0.082	0.082	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.049	-0.047	7.416	0.185	0.185	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.036	0.031	6.192	-0.238	-0.238	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.018	-0.019	6.122	0.661	0.661	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.061	0.019	4.919	-0.673	-0.539	-0.001	-0.002	-0.131	0.000
58	A	62	LEU	0	0.009	0.010	5.842	-1.235	-1.235	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.989	0.990	5.583	1.687	1.687	0.000	0.000	0.000	0.000
60	A	64	GLY	0	-0.072	-0.046	5.232	-0.283	-0.283	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.927	0.972	6.433	-0.943	-0.943	0.000	0.000	0.000	0.000
62	A	66	ASN	0	-0.053	-0.024	6.388	1.028	1.028	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.015	0.001	7.885	-0.427	-0.427	0.000	0.000	0.000	0.000
64	A	68	TYR	0	0.017	0.007	2.840	-3.416	-2.298	0.107	-0.544	-0.680	0.006
65	A	69	LEU	0	0.000	0.012	8.824	-0.633	-0.633	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.040	-0.022	11.518	0.265	0.265	0.000	0.000	0.000	0.000
67	A	71	CYS	0	-0.018	-0.008	14.161	-0.167	-0.167	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.005	-0.006	17.663	0.023	0.023	0.000	0.000	0.000	0.000
69	A	73	MET	0	0.031	0.026	20.577	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	74	LYS	1	0.879	0.929	21.074	-0.705	-0.705	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.862	-0.924	25.603	0.403	0.403	0.000	0.000	0.000	0.000
72	A	76	GLY	0	-0.054	-0.028	29.074	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	77	THR	0	0.008	0.011	25.941	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	78	PRO	0	0.013	0.019	23.211	0.031	0.031	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.018	-0.009	21.027	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.018	0.002	14.970	0.086	0.086	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.002	-0.015	16.050	-0.213	-0.213	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.003	0.002	11.909	0.230	0.230	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.800	-0.848	12.570	1.185	1.185	0.000	0.000	0.000	0.000
80	A	84	SER	0	0.042	0.012	11.460	0.337	0.337	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.013	0.000	8.529	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.814	-0.914	11.501	0.363	0.363	0.000	0.000	0.000	0.000
83	A	87	PRO	0	0.019	-0.016	8.641	0.198	0.198	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.940	0.977	8.416	0.119	0.119	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.062	-0.012	10.408	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	90	TYR	0	-0.106	-0.070	6.600	0.168	0.168	0.000	0.000	0.000	0.000
87	A	91	PRO	0	-0.007	-0.006	2.480	-3.310	-2.244	2.262	-1.274	-2.054	0.017
88	A	92	LYS	1	0.947	0.965	5.405	-3.189	-3.241	-0.001	-0.001	0.055	0.000
89	A	93	LYS	1	0.960	0.984	6.936	0.203	0.203	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.938	0.974	9.228	-0.570	-0.570	0.000	0.000	0.000	0.000
91	A	95	MET	0	0.008	0.014	7.006	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.784	-0.867	11.288	1.412	1.412	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.967	0.975	13.416	-0.647	-0.647	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.843	0.891	14.588	-1.278	-1.278	0.000	0.000	0.000	0.000
95	A	99	PHE	0	-0.040	-0.020	9.954	0.036	0.036	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.083	-0.034	10.816	0.457	0.457	0.000	0.000	0.000	0.000
97	A	101	PHE	0	0.039	0.024	11.570	-0.273	-0.273	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.024	-0.014	12.573	0.180	0.180	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.928	0.966	10.015	-0.940	-0.940	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.028	0.005	13.727	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.941	-0.960	14.925	0.363	0.363	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.037	0.013	17.924	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.917	0.959	21.469	-0.195	-0.195	0.000	0.000	0.000	0.000
104	A	108	SER	0	0.006	-0.012	19.743	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.907	0.976	19.063	-0.311	-0.311	0.000	0.000	0.000	0.000
106	A	110	VAL	0	-0.061	-0.026	13.378	0.013	0.013	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.752	-0.793	16.854	0.452	0.452	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.012	-0.021	10.811	0.107	0.107	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.772	-0.866	15.920	0.680	0.680	0.000	0.000	0.000	0.000
110	A	114	SER	0	0.030	0.002	16.615	0.117	0.117	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.009	-0.015	16.194	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.954	-0.977	17.762	0.807	0.807	0.000	0.000	0.000	0.000
113	A	117	PHE	0	-0.079	-0.042	19.804	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	118	PRO	0	0.085	0.030	21.987	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	ASN	0	-0.067	-0.043	22.749	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	120	TRP	0	-0.033	-0.011	22.148	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	121	TYR	0	0.028	0.006	19.560	0.081	0.081	0.000	0.000	0.000	0.000
118	A	122	ILE	0	-0.049	-0.019	14.038	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.008	0.010	18.558	-0.071	-0.071	0.000	0.000	0.000	0.000
120	A	124	THR	0	-0.045	-0.059	20.715	0.032	0.032	0.000	0.000	0.000	0.000
121	A	125	SER	0	0.057	0.038	23.121	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	126	GLN	0	-0.012	-0.015	26.680	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.070	-0.026	29.388	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.760	-0.876	26.971	0.206	0.206	0.000	0.000	0.000	0.000
125	A	129	HIS	0	-0.021	-0.015	25.856	0.015	0.015	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.912	0.951	25.954	-0.269	-0.269	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.010	0.005	22.109	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.011	-0.009	17.384	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	133	PHE	0	-0.060	-0.027	20.125	0.049	0.049	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.001	-0.007	19.039	0.055	0.055	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.061	0.038	21.424	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	136	ASN	0	-0.031	-0.020	23.909	0.038	0.038	0.000	0.000	0.000	0.000
133	A	137	ASN	0	-0.016	0.000	25.452	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	138	SER	0	-0.043	-0.004	26.884	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.105	0.022	29.597	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	GLN	0	-0.083	-0.030	30.936	0.008	0.008	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.793	-0.898	26.056	0.400	0.400	0.000	0.000	0.000	0.000
138	A	143	ILE	0	-0.056	-0.006	22.755	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	144	ILE	0	0.042	0.001	21.378	0.048	0.048	0.000	0.000	0.000	0.000
140	A	145	ASH	0	-0.175	-0.170	20.106	0.032	0.032	0.000	0.000	0.000	0.000
141	A	146	PHE	0	-0.026	-0.016	16.488	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	147	THR	0	0.035	0.037	17.418	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	148	MET	0	0.002	-0.010	10.942	0.137	0.137	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.804	-0.869	13.422	-0.223	-0.223	0.000	0.000	0.000	0.000
145	A	150	SER	0	0.029	-0.011	10.459	0.037	0.037	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.054	-0.018	9.041	-0.156	-0.156	0.000	0.000	0.000	0.000

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