FMO DATABASE

FMODB ID: 899JY

Calculation Name: 3QQN-A-Xray372

Preferred Name: Basigin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3QQN

Chain ID: A

ChEMBL ID: CHEMBL3580492

UniProt ID: P35613

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-927549.611138
FMO2-HF: Nuclear repulsion	881235.936522
FMO2-HF: Total energy	-46313.674616
FMO2-MP2: Total energy	-46448.516169

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.
-9.249	-8.268	7.284	-3.696	-4.568	0

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 : -0.009 / q_NPA : -0.001

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

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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	GLY	0	-0.011	-0.005	3.851	-1.331	0.226	-0.011	-0.688	-0.858	0.001
4	A	4	PHE	0	-0.026	-0.023	5.366	0.375	0.426	-0.001	-0.004	-0.046	0.000
5	A	5	VAL	0	-0.006	-0.002	9.005	0.006	0.006	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.019	-0.013	11.276	0.155	0.155	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.020	13.869	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.029	0.027	15.169	0.046	0.046	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.011	0.001	18.591	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.037	0.003	21.362	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.048	-0.021	23.859	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.024	0.026	27.436	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.831	0.913	28.767	0.146	0.146	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.035	0.013	33.153	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.047	0.019	36.343	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.040	-0.015	37.499	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.052	-0.021	35.904	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.005	0.004	31.934	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.038	-0.027	26.930	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.864	-0.922	25.132	-0.156	-0.156	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.063	-0.011	21.369	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	HIS	1	0.813	0.862	18.589	0.307	0.307	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.029	0.009	14.056	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.803	-0.884	13.752	-0.340	-0.340	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.001	-0.014	8.615	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.015	0.013	6.295	0.322	0.322	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.058	0.011	4.505	-1.390	-1.392	-0.001	-0.044	0.047	0.000
28	A	28	SER	0	-0.051	-0.010	3.632	-0.293	0.009	0.000	-0.078	-0.224	0.000
29	A	29	PRO	0	0.032	-0.018	4.178	0.852	1.119	0.001	-0.033	-0.234	0.000
30	A	30	VAL	0	0.001	0.020	6.089	0.334	0.334	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.076	-0.020	5.848	0.222	0.222	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.751	-0.861	7.728	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.002	-0.028	9.712	-0.176	-0.176	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.028	-0.006	12.321	0.055	0.055	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.038	0.000	14.836	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.041	-0.025	15.572	0.044	0.044	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.034	0.000	19.233	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.840	-0.921	22.534	-0.174	-0.174	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.046	0.043	24.636	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.017	-0.005	27.645	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.029	0.018	30.005	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.005	-0.019	30.023	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.106	-0.047	30.978	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.884	-0.933	28.240	-0.098	-0.098	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.029	-0.012	24.471	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.077	-0.024	18.943	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.062	-0.032	21.309	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.030	-0.017	17.235	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.022	-0.014	20.357	0.018	0.018	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.028	-0.021	20.825	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.854	-0.932	23.014	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.087	0.043	24.686	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.061	-0.022	26.221	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.805	0.874	26.745	0.128	0.128	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.026	-0.030	31.106	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.860	-0.928	30.917	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.838	0.946	31.499	0.090	0.090	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.031	0.002	25.046	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	HIS	1	0.852	0.920	26.163	0.100	0.100	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.024	-0.022	19.462	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.031	0.033	22.021	0.019	0.019	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.020	-0.021	16.648	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.025	-0.002	17.488	0.036	0.036	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.011	-0.006	12.362	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.034	0.024	14.475	0.063	0.063	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.012	-0.001	12.762	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.069	-0.032	11.178	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.007	0.005	10.849	0.093	0.093	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.006	0.011	12.602	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.013	0.000	15.851	0.053	0.053	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.011	0.009	17.605	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.015	0.017	21.013	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.001	-0.022	22.728	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.036	-0.018	26.105	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.841	-0.922	29.159	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.047	-0.033	32.809	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.038	-0.014	30.635	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.044	0.020	34.150	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.840	-0.926	34.226	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.898	-0.947	33.393	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.812	-0.888	30.075	-0.113	-0.113	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.024	0.000	29.037	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.011	0.002	27.189	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.036	-0.020	20.709	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.010	-0.024	21.509	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.738	-0.855	15.663	-0.398	-0.398	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.805	0.891	11.515	0.226	0.226	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.045	0.015	8.182	0.093	0.093	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.016	-0.018	5.256	-0.212	-0.212	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.010	0.001	2.133	-8.118	-9.312	7.296	-2.849	-3.253	-0.001
91	A	92	ASP	-1	-0.864	-0.933	5.453	0.945	0.945	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.013	-0.016	6.255	-0.216	-0.216	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.882	-0.940	9.629	0.198	0.198	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.725	0.848	8.144	-0.387	-0.387	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.049	-0.025	10.823	-0.094	-0.094	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.014	-0.009	14.189	0.026	0.026	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.047	0.053	13.403	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.022	-0.019	17.030	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.931	0.941	17.891	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.066	0.040	15.484	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.050	-0.024	15.084	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.947	0.956	10.988	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.017	0.051	7.541	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.913	0.961	8.571	0.125	0.125	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.034	0.016	7.404	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.030	-0.003	5.214	0.138	0.138	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.902	0.930	8.380	0.497	0.497	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.009	0.002	11.682	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.057	-0.046	13.839	0.055	0.055	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.003	0.025	17.613	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.004	-0.003	20.870	0.011	0.011	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.008	-0.008	24.326	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.005	0.001	27.211	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.019	-0.012	30.729	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.004	0.008	33.644	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.923	-0.953	36.957	-0.070	-0.070	0.000	0.000	0.000	0.000

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